Molecule SMILES: CC1CC2=COC=C2O1
Rotational constants A, B, C (GHz): 4.58506, 1.23934, 1.01334
Dipole moment mu (Debye): 2.1742
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1150.8974
Zero-point vibrational energy (Hartree): 0.137797
Internal energy at 0 K (Hartree): -421.850727
Internal energy at 298.15 K (Hartree): -421.843414
Enthalpy at 298.15 K (Hartree): -421.84247
Free energy at 298.15 K (Hartree): -421.882638
Heat capacity at 298.15 K (cal/mol K): 28.658
Atomization energy at 0 K (kcal/mol): -1751.9932053291
Atomization energy at 298.15 K (kcal/mol): -1762.5140212231
Atomization enthalpy at 298.15 K (kcal/mol): -1771.996937231
Atomization free energy at 298.15 K (kcal/mol): -1635.877684951