Molecule SMILES: CC1([NH3+])CC1(O)C([O-])=O
Rotational constants A, B, C (GHz): 2.48926, 1.49121, 1.11176
Dipole moment mu (Debye): 5.3065
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1118.9323
Zero-point vibrational energy (Hartree): 0.146436
Internal energy at 0 K (Hartree): -476.250646
Internal energy at 298.15 K (Hartree): -476.241694
Enthalpy at 298.15 K (Hartree): -476.24075
Free energy at 298.15 K (Hartree): -476.283743
Heat capacity at 298.15 K (cal/mol K): 34.624
Atomization energy at 0 K (kcal/mol): -1717.3233330791
Atomization energy at 298.15 K (kcal/mol): -1727.7029594481
Atomization enthalpy at 298.15 K (kcal/mol): -1737.7788714611
Atomization free energy at 298.15 K (kcal/mol): -1594.7024268981