Molecule SMILES: CC([NH3+])C1OC1C([O-])=O
Rotational constants A, B, C (GHz): 2.86424, 1.18113, 0.92467
Dipole moment mu (Debye): 7.0632
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1268.1541
Zero-point vibrational energy (Hartree): 0.14684
Internal energy at 0 K (Hartree): -476.228938
Internal energy at 298.15 K (Hartree): -476.219894
Enthalpy at 298.15 K (Hartree): -476.21895
Free energy at 298.15 K (Hartree): -476.263152
Heat capacity at 298.15 K (cal/mol K): 33.281
Atomization energy at 0 K (kcal/mol): -1703.7013677071
Atomization energy at 298.15 K (kcal/mol): -1714.0232632481
Atomization enthalpy at 298.15 K (kcal/mol): -1724.0991752611
Atomization free energy at 298.15 K (kcal/mol): -1581.7813890791