Molecule SMILES: C1CC2(CC2)C(=C1)C=O
Rotational constants A, B, C (GHz): 2.39036, 1.67724, 1.08826
Dipole moment mu (Debye): 3.2491
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1128.2262
Zero-point vibrational energy (Hartree): 0.159716
Internal energy at 0 K (Hartree): -385.909215
Internal energy at 298.15 K (Hartree): -385.901013
Enthalpy at 298.15 K (Hartree): -385.900069
Free energy at 298.15 K (Hartree): -385.942175
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1925.0281845701
Atomization energy at 298.15 K (kcal/mol): -1936.7688779601
Atomization enthalpy at 298.15 K (kcal/mol): -1947.437785978
Atomization free energy at 298.15 K (kcal/mol): -1796.4559830331