Molecule SMILES: CC1C2COCC1C2=O
Rotational constants A, B, C (GHz): 2.29399, 1.71158, 1.4715
Dipole moment mu (Debye): 3.2142
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1005.6478
Zero-point vibrational energy (Hartree): 0.16046
Internal energy at 0 K (Hartree): -423.027935
Internal energy at 298.15 K (Hartree): -423.019997
Enthalpy at 298.15 K (Hartree): -423.019053
Free energy at 298.15 K (Hartree): -423.060304
Heat capacity at 298.15 K (cal/mol K): 30.7
Atomization energy at 0 K (kcal/mol): -1862.8502002871
Atomization energy at 298.15 K (kcal/mol): -1874.755928544
Atomization enthalpy at 298.15 K (kcal/mol): -1885.424836562
Atomization free energy at 298.15 K (kcal/mol): -1733.651117259