Molecule SMILES: O=CC1CNC(=O)CO1
Rotational constants A, B, C (GHz): 4.44213, 1.02451, 0.85653
Dipole moment mu (Debye): 1.3431
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1263.0984
Zero-point vibrational energy (Hartree): 0.12427
Internal energy at 0 K (Hartree): -475.05811
Internal energy at 298.15 K (Hartree): -475.049817
Enthalpy at 298.15 K (Hartree): -475.048873
Free energy at 298.15 K (Hartree): -475.091717
Heat capacity at 298.15 K (cal/mol K): 29.743
Atomization energy at 0 K (kcal/mol): -1596.8478801691
Atomization energy at 298.15 K (kcal/mol): -1605.8639294811
Atomization enthalpy at 298.15 K (kcal/mol): -1614.7538494841
Atomization free energy at 298.15 K (kcal/mol): -1487.9179653501