Molecule SMILES: CC1C2COCC12C=O
Rotational constants A, B, C (GHz): 2.49905, 1.43606, 1.20229
Dipole moment mu (Debye): 3.0803
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1111.9839
Zero-point vibrational energy (Hartree): 0.15944
Internal energy at 0 K (Hartree): -423.033562
Internal energy at 298.15 K (Hartree): -423.025117
Enthalpy at 298.15 K (Hartree): -423.024173
Free energy at 298.15 K (Hartree): -423.066522
Heat capacity at 298.15 K (cal/mol K): 31.693
Atomization energy at 0 K (kcal/mol): -1866.3811934301
Atomization energy at 298.15 K (kcal/mol): -1877.9687746241
Atomization enthalpy at 298.15 K (kcal/mol): -1888.6376826421
Atomization free energy at 298.15 K (kcal/mol): -1737.5529682211