Molecule SMILES: OC1C2CCC1C(=O)N2
Rotational constants A, B, C (GHz): 2.92797, 1.49439, 1.45619
Dipole moment mu (Debye): 4.2668
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 979.3918
Zero-point vibrational energy (Hartree): 0.150808
Internal energy at 0 K (Hartree): -439.133073
Internal energy at 298.15 K (Hartree): -439.125717
Enthalpy at 298.15 K (Hartree): -439.124773
Free energy at 298.15 K (Hartree): -439.164489
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1780.2210701851
Atomization energy at 298.15 K (kcal/mol): -1791.6028284271
Atomization enthalpy at 298.15 K (kcal/mol): -1801.67874044
Atomization free energy at 298.15 K (kcal/mol): -1656.8013450471