Molecule SMILES: CC1CC2(CN12)C=O
Rotational constants A, B, C (GHz): 5.00552, 1.43183, 1.2561
Dipole moment mu (Debye): 3.0019
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 985.9275
Zero-point vibrational energy (Hartree): 0.14144
Internal energy at 0 K (Hartree): -363.83162
Internal energy at 298.15 K (Hartree): -363.823919
Enthalpy at 298.15 K (Hartree): -363.822975
Free energy at 298.15 K (Hartree): -363.863536
Heat capacity at 298.15 K (cal/mol K): 28.729
Atomization energy at 0 K (kcal/mol): -1631.580503319
Atomization energy at 298.15 K (kcal/mol): -1641.857218212
Atomization enthalpy at 298.15 K (kcal/mol): -1651.340761729
Atomization free energy at 298.15 K (kcal/mol): -1517.8576747581