Molecule SMILES: CC1(C)CC(=O)C1C=O
Rotational constants A, B, C (GHz): 1.81277, 1.70631, 1.10406
Dipole moment mu (Debye): 2.7598
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1167.2698
Zero-point vibrational energy (Hartree): 0.155443
Internal energy at 0 K (Hartree): -423.050284
Internal energy at 298.15 K (Hartree): -423.040732
Enthalpy at 298.15 K (Hartree): -423.039788
Free energy at 298.15 K (Hartree): -423.08484
Heat capacity at 298.15 K (cal/mol K): 35.043
Atomization energy at 0 K (kcal/mol): -1876.874398928
Atomization energy at 298.15 K (kcal/mol): -1887.7673276591
Atomization enthalpy at 298.15 K (kcal/mol): -1898.436235677
Atomization free energy at 298.15 K (kcal/mol): -1749.047678083