Molecule SMILES: [NH3+]CC1OCC1C([O-])=O
Rotational constants A, B, C (GHz): 2.40497, 1.43515, 1.1168
Dipole moment mu (Debye): 5.2069
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1123.0001
Zero-point vibrational energy (Hartree): 0.149188
Internal energy at 0 K (Hartree): -476.233922
Internal energy at 298.15 K (Hartree): -476.225561
Enthalpy at 298.15 K (Hartree): -476.224617
Free energy at 298.15 K (Hartree): -476.26734
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1706.8288725631
Atomization energy at 298.15 K (kcal/mol): -1717.5793567511
Atomization enthalpy at 298.15 K (kcal/mol): -1727.655268764
Atomization free energy at 298.15 K (kcal/mol): -1584.4093967711