Molecule SMILES: CC12C3CC1C3CC2=O
Rotational constants A, B, C (GHz): 2.74342, 1.91114, 1.31758
Dipole moment mu (Debye): 2.874
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 989.3662
Zero-point vibrational energy (Hartree): 0.160476
Internal energy at 0 K (Hartree): -385.881851
Internal energy at 298.15 K (Hartree): -385.87443
Enthalpy at 298.15 K (Hartree): -385.873486
Free energy at 298.15 K (Hartree): -385.913513
Heat capacity at 298.15 K (cal/mol K): 29.908
Atomization energy at 0 K (kcal/mol): -1907.857028294
Atomization energy at 298.15 K (kcal/mol): -1920.0878062131
Atomization enthalpy at 298.15 K (kcal/mol): -1930.756714231
Atomization free energy at 298.15 K (kcal/mol): -1778.4703200751