Molecule SMILES: CC12CC1C=CNC2=O
Rotational constants A, B, C (GHz): 2.35281, 1.96957, 1.24528
Dipole moment mu (Debye): 2.8858
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1021.2828
Zero-point vibrational energy (Hartree): 0.149466
Internal energy at 0 K (Hartree): -401.996079
Internal energy at 298.15 K (Hartree): -401.988219
Enthalpy at 298.15 K (Hartree): -401.987275
Free energy at 298.15 K (Hartree): -402.028077
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1830.9319550021
Atomization energy at 298.15 K (kcal/mol): -1841.9980762171
Atomization enthalpy at 298.15 K (kcal/mol): -1852.07398823
Atomization free energy at 298.15 K (kcal/mol): -1708.1334637741