Molecule SMILES: CC(=O)C1(C)CC1C=O
Rotational constants A, B, C (GHz): 2.19233, 1.25876, 1.05769
Dipole moment mu (Debye): 4.201
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1246.4087
Zero-point vibrational energy (Hartree): 0.155869
Internal energy at 0 K (Hartree): -423.051359
Internal energy at 298.15 K (Hartree): -423.041539
Enthalpy at 298.15 K (Hartree): -423.040594
Free energy at 298.15 K (Hartree): -423.086445
Heat capacity at 298.15 K (cal/mol K): 35.524
Atomization energy at 0 K (kcal/mol): -1877.5489711031
Atomization energy at 298.15 K (kcal/mol): -1888.2737274221
Atomization enthalpy at 298.15 K (kcal/mol): -1898.942007931
Atomization free energy at 298.15 K (kcal/mol): -1750.0548300281