Molecule SMILES: CC1(OC2CC1C2)C=O
Rotational constants A, B, C (GHz): 2.92006, 1.51776, 1.33536
Dipole moment mu (Debye): 2.488
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1028.374
Zero-point vibrational energy (Hartree): 0.158646
Internal energy at 0 K (Hartree): -423.014771
Internal energy at 298.15 K (Hartree): -423.006672
Enthalpy at 298.15 K (Hartree): -423.005727
Free energy at 298.15 K (Hartree): -423.047708
Heat capacity at 298.15 K (cal/mol K): 31.405
Atomization energy at 0 K (kcal/mol): -1854.5896718111
Atomization energy at 298.15 K (kcal/mol): -1866.394371119
Atomization enthalpy at 298.15 K (kcal/mol): -1877.062651628
Atomization free energy at 298.15 K (kcal/mol): -1725.747013895