Molecule SMILES: CC1([NH3+])CC1(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.42091, 1.45772, 1.07967
Dipole moment mu (Debye): 6.3389
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1175.3182
Zero-point vibrational energy (Hartree): 0.169865
Internal energy at 0 K (Hartree): -440.318925
Internal energy at 298.15 K (Hartree): -440.309366
Enthalpy at 298.15 K (Hartree): -440.308421
Free energy at 298.15 K (Hartree): -440.352855
Heat capacity at 298.15 K (cal/mol K): 36.33
Atomization energy at 0 K (kcal/mol): -1896.5022529391
Atomization energy at 298.15 K (kcal/mol): -1908.2787143421
Atomization enthalpy at 298.15 K (kcal/mol): -1919.5399908561
Atomization free energy at 298.15 K (kcal/mol): -1761.2891236551