Molecule SMILES: CC1C2CC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.2999, 1.598, 1.27213
Dipole moment mu (Debye): 2.1441
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1070.6419
Zero-point vibrational energy (Hartree): 0.159705
Internal energy at 0 K (Hartree): -423.032075
Internal energy at 298.15 K (Hartree): -423.023961
Enthalpy at 298.15 K (Hartree): -423.023017
Free energy at 298.15 K (Hartree): -423.064325
Heat capacity at 298.15 K (cal/mol K): 32.142
Atomization energy at 0 K (kcal/mol): -1865.4480875471
Atomization energy at 298.15 K (kcal/mol): -1877.24337422
Atomization enthalpy at 298.15 K (kcal/mol): -1887.912282238
Atomization free energy at 298.15 K (kcal/mol): -1736.1743309481