Molecule SMILES: CC1(CC1O)C1CO1
Rotational constants A, B, C (GHz): 3.86537, 1.48573, 1.28898
Dipole moment mu (Debye): 1.2213
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 992.7335
Zero-point vibrational energy (Hartree): 0.152037
Internal energy at 0 K (Hartree): -384.898957
Internal energy at 298.15 K (Hartree): -384.890535
Enthalpy at 298.15 K (Hartree): -384.88959
Free energy at 298.15 K (Hartree): -384.931534
Heat capacity at 298.15 K (cal/mol K): 31.445
Atomization energy at 0 K (kcal/mol): -1685.7633954331
Atomization energy at 298.15 K (kcal/mol): -1696.476229081
Atomization enthalpy at 298.15 K (kcal/mol): -1706.552141094
Atomization free energy at 298.15 K (kcal/mol): -1565.821952682