Molecule SMILES: CC1C2C(O)C2CC1=O
Rotational constants A, B, C (GHz): 2.23713, 1.73127, 1.4182
Dipole moment mu (Debye): 3.5166
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1019.8484
Zero-point vibrational energy (Hartree): 0.159152
Internal energy at 0 K (Hartree): -423.045141
Internal energy at 298.15 K (Hartree): -423.036727
Enthalpy at 298.15 K (Hartree): -423.035783
Free energy at 298.15 K (Hartree): -423.077837
Heat capacity at 298.15 K (cal/mol K): 32.666
Atomization energy at 0 K (kcal/mol): -1873.6471201411
Atomization energy at 298.15 K (kcal/mol): -1885.254154114
Atomization enthalpy at 298.15 K (kcal/mol): -1895.923062132
Atomization free energy at 298.15 K (kcal/mol): -1744.653232556