Molecule SMILES: CC1OC2CC2C1O
Rotational constants A, B, C (GHz): 3.13763, 2.16037, 1.56101
Dipole moment mu (Debye): 1.3891
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 863.2313
Zero-point vibrational energy (Hartree): 0.153725
Internal energy at 0 K (Hartree): -384.925245
Internal energy at 298.15 K (Hartree): -384.917485
Enthalpy at 298.15 K (Hartree): -384.916541
Free energy at 298.15 K (Hartree): -384.957225
Heat capacity at 298.15 K (cal/mol K): 29.641
Atomization energy at 0 K (kcal/mol): -1702.2593520251
Atomization energy at 298.15 K (kcal/mol): -1713.387596631
Atomization enthalpy at 298.15 K (kcal/mol): -1723.464136153
Atomization free energy at 298.15 K (kcal/mol): -1581.943286401