Molecule SMILES: C1CC1(C=O)C2(CC2)O
Rotational constants A, B, C (GHz): 2.58337, 1.44239, 1.08485
Dipole moment mu (Debye): 3.5231
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1146.4243
Zero-point vibrational energy (Hartree): 0.156388
Internal energy at 0 K (Hartree): -423.001338
Internal energy at 298.15 K (Hartree): -422.991955
Enthalpy at 298.15 K (Hartree): -422.99101
Free energy at 298.15 K (Hartree): -423.035917
Heat capacity at 298.15 K (cal/mol K): 34.893
Atomization energy at 0 K (kcal/mol): -1846.160343414
Atomization energy at 298.15 K (kcal/mol): -1857.1593211661
Atomization enthalpy at 298.15 K (kcal/mol): -1867.827601675
Atomization free energy at 298.15 K (kcal/mol): -1718.348055276