Molecule SMILES: CCC12CC(CO1)C2=O
Rotational constants A, B, C (GHz): 2.48406, 1.58558, 1.31826
Dipole moment mu (Debye): 2.3872
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1065.4553
Zero-point vibrational energy (Hartree): 0.159103
Internal energy at 0 K (Hartree): -423.022359
Internal energy at 298.15 K (Hartree): -423.014066
Enthalpy at 298.15 K (Hartree): -423.013122
Free energy at 298.15 K (Hartree): -423.055215
Heat capacity at 298.15 K (cal/mol K): 31.737
Atomization energy at 0 K (kcal/mol): -1859.3512101031
Atomization energy at 298.15 K (kcal/mol): -1871.0341726651
Atomization enthalpy at 298.15 K (kcal/mol): -1881.7030806831
Atomization free energy at 298.15 K (kcal/mol): -1730.457723958