Molecule SMILES: CC1C([NH3+])C1(O)C([O-])=O
Rotational constants A, B, C (GHz): 2.54168, 1.20858, 1.1514
Dipole moment mu (Debye): 5.2663
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1175.6938
Zero-point vibrational energy (Hartree): 0.146818
Internal energy at 0 K (Hartree): -476.245723
Internal energy at 298.15 K (Hartree): -476.236346
Enthalpy at 298.15 K (Hartree): -476.235402
Free energy at 298.15 K (Hartree): -476.279807
Heat capacity at 298.15 K (cal/mol K): 34.786
Atomization energy at 0 K (kcal/mol): -1714.2341062721
Atomization energy at 298.15 K (kcal/mol): -1724.3470413161
Atomization enthalpy at 298.15 K (kcal/mol): -1734.4229533291
Atomization free energy at 298.15 K (kcal/mol): -1592.2325514741