Molecule SMILES: C1C=C(CO1)C2COC2
Rotational constants A, B, C (GHz): 4.42566, 0.93395, 0.87856
Dipole moment mu (Debye): 2.0647
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1354.2191
Zero-point vibrational energy (Hartree): 0.160136
Internal energy at 0 K (Hartree): -422.999013
Internal energy at 298.15 K (Hartree): -422.990663
Enthalpy at 298.15 K (Hartree): -422.989719
Free energy at 298.15 K (Hartree): -423.033514
Heat capacity at 298.15 K (cal/mol K): 29.846
Atomization energy at 0 K (kcal/mol): -1844.7013849891
Atomization energy at 298.15 K (kcal/mol): -1856.348579538
Atomization enthalpy at 298.15 K (kcal/mol): -1867.017487556
Atomization free energy at 298.15 K (kcal/mol): -1716.8401511491