Molecule SMILES: OCC12CC1C=CC2O
Rotational constants A, B, C (GHz): 2.60217, 1.56536, 1.18489
Dipole moment mu (Debye): 2.8425
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1079.2038
Zero-point vibrational energy (Hartree): 0.15958
Internal energy at 0 K (Hartree): -423.009511
Internal energy at 298.15 K (Hartree): -423.001006
Enthalpy at 298.15 K (Hartree): -423.000061
Free energy at 298.15 K (Hartree): -423.04243
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1851.288974471
Atomization energy at 298.15 K (kcal/mol): -1862.8389051251
Atomization enthalpy at 298.15 K (kcal/mol): -1873.507185634
Atomization free energy at 298.15 K (kcal/mol): -1722.4350213931