Molecule SMILES: OCC1=C2COC2CC1
Rotational constants A, B, C (GHz): 2.54793, 1.48635, 0.99914
Dipole moment mu (Debye): 3.0969
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1187.2955
Zero-point vibrational energy (Hartree): 0.159477
Internal energy at 0 K (Hartree): -422.985982
Internal energy at 298.15 K (Hartree): -422.977505
Enthalpy at 298.15 K (Hartree): -422.976561
Free energy at 298.15 K (Hartree): -423.019393
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1836.52431521
Atomization energy at 298.15 K (kcal/mol): -1848.0918161161
Atomization enthalpy at 298.15 K (kcal/mol): -1858.760724134
Atomization free energy at 298.15 K (kcal/mol): -1707.97909656