Molecule SMILES: CC1([NH3+])CC1C([O-])=O
Rotational constants A, B, C (GHz): 3.52771, 1.45462, 1.32907
Dipole moment mu (Debye): 14.8691
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.1663
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1356
Electronic spatial extent r2 (Bohr^2): 983.6688
Zero-point vibrational energy (Hartree): 0.141465
Internal energy at 0 K (Hartree): -400.946882
Internal energy at 298.15 K (Hartree): -400.93845
Enthalpy at 298.15 K (Hartree): -400.937506
Free energy at 298.15 K (Hartree): -400.979667
Heat capacity at 298.15 K (cal/mol K): 31.127
Atomization energy at 0 K (kcal/mol): -1567.2325929141
Atomization energy at 298.15 K (kcal/mol): -1577.0499712191
Atomization enthalpy at 298.15 K (kcal/mol): -1586.533514736
Atomization free energy at 298.15 K (kcal/mol): -1453.7990460021