Molecule SMILES: CC1CC(CC=C1)C=O
Rotational constants A, B, C (GHz): 2.66554, 1.15891, 0.90741
Dipole moment mu (Debye): 2.7525
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1334.9369
Zero-point vibrational energy (Hartree): 0.182861
Internal energy at 0 K (Hartree): -387.122653
Internal energy at 298.15 K (Hartree): -387.113653
Enthalpy at 298.15 K (Hartree): -387.112709
Free energy at 298.15 K (Hartree): -387.156811
Heat capacity at 298.15 K (cal/mol K): 33.834
Atomization energy at 0 K (kcal/mol): -2058.6198305981
Atomization energy at 298.15 K (kcal/mol): -2071.6368772941
Atomization enthalpy at 298.15 K (kcal/mol): -2083.491777322
Atomization free energy at 298.15 K (kcal/mol): -1917.4284230711