Molecule SMILES: OC1CNC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.89818, 1.32712, 0.94101
Dipole moment mu (Debye): 6.1004
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1172.9131
Zero-point vibrational energy (Hartree): 0.124806
Internal energy at 0 K (Hartree): -475.067821
Internal energy at 298.15 K (Hartree): -475.059521
Enthalpy at 298.15 K (Hartree): -475.058577
Free energy at 298.15 K (Hartree): -475.101104
Heat capacity at 298.15 K (cal/mol K): 30.764
Atomization energy at 0 K (kcal/mol): -1602.941620068
Atomization energy at 298.15 K (kcal/mol): -1611.953276817
Atomization enthalpy at 298.15 K (kcal/mol): -1620.84319682
Atomization free energy at 298.15 K (kcal/mol): -1493.808392333