Molecule SMILES: O=CC1(CC2CC12)C=O
Rotational constants A, B, C (GHz): 2.42167, 1.56921, 1.18525
Dipole moment mu (Debye): 3.6566
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1066.8457
Zero-point vibrational energy (Hartree): 0.134129
Internal energy at 0 K (Hartree): -421.808871
Internal energy at 298.15 K (Hartree): -421.800467
Enthalpy at 298.15 K (Hartree): -421.799523
Free energy at 298.15 K (Hartree): -421.84251
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1725.7281886251
Atomization energy at 298.15 K (kcal/mol): -1735.5643922001
Atomization enthalpy at 298.15 K (kcal/mol): -1745.047308208
Atomization free energy at 298.15 K (kcal/mol): -1610.697003799