Molecule SMILES: [NH3+]CC1COC1C([O-])=O
Rotational constants A, B, C (GHz): 2.56059, 1.29861, 0.94358
Dipole moment mu (Debye): 16.6056
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.1594
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1181
Electronic spatial extent r2 (Bohr^2): 1229.3656
Zero-point vibrational energy (Hartree): 0.147325
Internal energy at 0 K (Hartree): -476.140628
Internal energy at 298.15 K (Hartree): -476.131441
Enthalpy at 298.15 K (Hartree): -476.130497
Free energy at 298.15 K (Hartree): -476.175809
Heat capacity at 298.15 K (cal/mol K): 32.777
Atomization energy at 0 K (kcal/mol): -1648.2860479171
Atomization energy at 298.15 K (kcal/mol): -1658.5182096711
Atomization enthalpy at 298.15 K (kcal/mol): -1668.5941216841
Atomization free energy at 298.15 K (kcal/mol): -1526.9728704921