Molecule SMILES: OC1CC2NC2C(=O)C1
Rotational constants A, B, C (GHz): 2.34282, 1.59494, 1.07033
Dipole moment mu (Debye): 2.1892
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1116.9821
Zero-point vibrational energy (Hartree): 0.149159
Internal energy at 0 K (Hartree): -439.087712
Internal energy at 298.15 K (Hartree): -439.079764
Enthalpy at 298.15 K (Hartree): -439.07882
Free energy at 298.15 K (Hartree): -439.120229
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1751.7566344361
Atomization energy at 298.15 K (kcal/mol): -1762.7669073501
Atomization enthalpy at 298.15 K (kcal/mol): -1772.842819363
Atomization free energy at 298.15 K (kcal/mol): -1629.027796707