Molecule SMILES: CC1NC11C2CC1C2=O
Rotational constants A, B, C (GHz): 3.58724, 1.24637, 1.1156
Dipole moment mu (Debye): 3.7269
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1136.7543
Zero-point vibrational energy (Hartree): 0.147414
Internal energy at 0 K (Hartree): -401.884388
Internal energy at 298.15 K (Hartree): -401.87643
Enthalpy at 298.15 K (Hartree): -401.875486
Free energy at 298.15 K (Hartree): -401.916797
Heat capacity at 298.15 K (cal/mol K): 30.923
Atomization energy at 0 K (kcal/mol): -1760.844847283
Atomization energy at 298.15 K (kcal/mol): -1771.8494726161
Atomization enthalpy at 298.15 K (kcal/mol): -1781.925384629
Atomization free energy at 298.15 K (kcal/mol): -1638.304262254