Molecule SMILES: OC1CNC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.25965, 1.73424, 1.10332
Dipole moment mu (Debye): 3.4441
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1062.9671
Zero-point vibrational energy (Hartree): 0.124861
Internal energy at 0 K (Hartree): -475.073538
Internal energy at 298.15 K (Hartree): -475.065418
Enthalpy at 298.15 K (Hartree): -475.064474
Free energy at 298.15 K (Hartree): -475.106556
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1606.529089021
Atomization energy at 298.15 K (kcal/mol): -1615.65369739
Atomization enthalpy at 298.15 K (kcal/mol): -1624.543617393
Atomization free energy at 298.15 K (kcal/mol): -1497.229571401