Molecule SMILES: CC1OC1C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.04287, 1.07699, 0.85691
Dipole moment mu (Debye): 6.2257
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1334.0343
Zero-point vibrational energy (Hartree): 0.146503
Internal energy at 0 K (Hartree): -476.230338
Internal energy at 298.15 K (Hartree): -476.22093
Enthalpy at 298.15 K (Hartree): -476.219986
Free energy at 298.15 K (Hartree): -476.265358
Heat capacity at 298.15 K (cal/mol K): 33.976
Atomization energy at 0 K (kcal/mol): -1704.5798803071
Atomization energy at 298.15 K (kcal/mol): -1714.6733625721
Atomization enthalpy at 298.15 K (kcal/mol): -1724.749274585
Atomization free energy at 298.15 K (kcal/mol): -1583.1656739331