Molecule SMILES: CC1NC(=O)C(=O)C1O
Rotational constants A, B, C (GHz): 2.32593, 1.66101, 1.1094
Dipole moment mu (Debye): 4.2319
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1074.7506
Zero-point vibrational energy (Hartree): 0.124012
Internal energy at 0 K (Hartree): -475.072361
Internal energy at 298.15 K (Hartree): -475.063876
Enthalpy at 298.15 K (Hartree): -475.062932
Free energy at 298.15 K (Hartree): -475.105507
Heat capacity at 298.15 K (cal/mol K): 31.45
Atomization energy at 0 K (kcal/mol): -1605.7905109281
Atomization energy at 298.15 K (kcal/mol): -1614.686078512
Atomization enthalpy at 298.15 K (kcal/mol): -1623.575998515
Atomization free energy at 298.15 K (kcal/mol): -1496.57131446