Molecule SMILES: CC1C2CC2(CO)C1=O
Rotational constants A, B, C (GHz): 2.80378, 1.34026, 1.05157
Dipole moment mu (Debye): 3.1995
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1189.9035
Zero-point vibrational energy (Hartree): 0.158313
Internal energy at 0 K (Hartree): -423.017573
Internal energy at 298.15 K (Hartree): -423.008532
Enthalpy at 298.15 K (Hartree): -423.007588
Free energy at 298.15 K (Hartree): -423.051427
Heat capacity at 298.15 K (cal/mol K): 33.634
Atomization energy at 0 K (kcal/mol): -1856.3479520291
Atomization energy at 298.15 K (kcal/mol): -1867.5615378591
Atomization enthalpy at 298.15 K (kcal/mol): -1878.230445877
Atomization free energy at 298.15 K (kcal/mol): -1728.0807198661