Molecule SMILES: OCC12OC1C=CC2O
Rotational constants A, B, C (GHz): 2.71308, 1.59149, 1.23245
Dipole moment mu (Debye): 2.8321
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1026.8896
Zero-point vibrational energy (Hartree): 0.135663
Internal energy at 0 K (Hartree): -458.935702
Internal energy at 298.15 K (Hartree): -458.927498
Enthalpy at 298.15 K (Hartree): -458.926554
Free energy at 298.15 K (Hartree): -458.968495
Heat capacity at 298.15 K (cal/mol K): 31.299
Atomization energy at 0 K (kcal/mol): -1668.6399298411
Atomization energy at 298.15 K (kcal/mol): -1678.601007707
Atomization enthalpy at 298.15 K (kcal/mol): -1688.083923715
Atomization free energy at 298.15 K (kcal/mol): -1552.821848729