Molecule SMILES: CC12CC3C(C13)C2C=O
Rotational constants A, B, C (GHz): 2.49453, 1.68984, 1.37592
Dipole moment mu (Debye): 2.5883
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1018.1876
Zero-point vibrational energy (Hartree): 0.158455
Internal energy at 0 K (Hartree): -385.851895
Internal energy at 298.15 K (Hartree): -385.843859
Enthalpy at 298.15 K (Hartree): -385.842915
Free energy at 298.15 K (Hartree): -385.884445
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1889.0593686901
Atomization energy at 298.15 K (kcal/mol): -1900.9042285741
Atomization enthalpy at 298.15 K (kcal/mol): -1911.573136592
Atomization free energy at 298.15 K (kcal/mol): -1760.2298884631