Molecule SMILES: CC1C(CC1=O)C1CO1
Rotational constants A, B, C (GHz): 3.08875, 1.09862, 0.91166
Dipole moment mu (Debye): 3.4283
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1306.7806
Zero-point vibrational energy (Hartree): 0.157447
Internal energy at 0 K (Hartree): -423.015218
Internal energy at 298.15 K (Hartree): -423.006251
Enthalpy at 298.15 K (Hartree): -423.005306
Free energy at 298.15 K (Hartree): -423.049491
Heat capacity at 298.15 K (cal/mol K): 32.812
Atomization energy at 0 K (kcal/mol): -1854.8701683341
Atomization energy at 298.15 K (kcal/mol): -1866.1301898301
Atomization enthalpy at 298.15 K (kcal/mol): -1876.7984703391
Atomization free energy at 298.15 K (kcal/mol): -1726.865862442