Molecule SMILES: CC1(C)C(=O)CC11CO1
Rotational constants A, B, C (GHz): 2.41571, 1.4781, 1.25134
Dipole moment mu (Debye): 2.1206
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1097.2338
Zero-point vibrational energy (Hartree): 0.155812
Internal energy at 0 K (Hartree): -423.017971
Internal energy at 298.15 K (Hartree): -423.008593
Enthalpy at 298.15 K (Hartree): -423.007649
Free energy at 298.15 K (Hartree): -423.052133
Heat capacity at 298.15 K (cal/mol K): 34.774
Atomization energy at 0 K (kcal/mol): -1856.5977006111
Atomization energy at 298.15 K (kcal/mol): -1867.5998159081
Atomization enthalpy at 298.15 K (kcal/mol): -1878.2687239261
Atomization free energy at 298.15 K (kcal/mol): -1728.5237412201