Molecule SMILES: CC12NC1C(=O)C21CC1
Rotational constants A, B, C (GHz): 2.21162, 1.8321, 1.25682
Dipole moment mu (Debye): 3.9846
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1051.0135
Zero-point vibrational energy (Hartree): 0.146747
Internal energy at 0 K (Hartree): -401.908544
Internal energy at 298.15 K (Hartree): -401.900204
Enthalpy at 298.15 K (Hartree): -401.89926
Free energy at 298.15 K (Hartree): -401.941245
Heat capacity at 298.15 K (cal/mol K): 31.937
Atomization energy at 0 K (kcal/mol): -1776.002954687
Atomization energy at 298.15 K (kcal/mol): -1786.767871582
Atomization enthalpy at 298.15 K (kcal/mol): -1796.843783595
Atomization free energy at 298.15 K (kcal/mol): -1653.645602286