Molecule SMILES: CC1(CC1C=O)C1CO1
Rotational constants A, B, C (GHz): 3.2275, 1.0087, 0.90186
Dipole moment mu (Debye): 4.235
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1333.9255
Zero-point vibrational energy (Hartree): 0.156967
Internal energy at 0 K (Hartree): -423.003125
Internal energy at 298.15 K (Hartree): -422.993948
Enthalpy at 298.15 K (Hartree): -422.993004
Free energy at 298.15 K (Hartree): -423.03733
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1847.2817019971
Atomization energy at 298.15 K (kcal/mol): -1858.4099466031
Atomization enthalpy at 298.15 K (kcal/mol): -1869.078854621
Atomization free energy at 298.15 K (kcal/mol): -1719.2347254931