Molecule SMILES: OCC12COC(O1)C=C2
Rotational constants A, B, C (GHz): 3.27268, 1.50272, 1.3457
Dipole moment mu (Debye): 0.9145
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 982.9624
Zero-point vibrational energy (Hartree): 0.136986
Internal energy at 0 K (Hartree): -458.943924
Internal energy at 298.15 K (Hartree): -458.936606
Enthalpy at 298.15 K (Hartree): -458.935662
Free energy at 298.15 K (Hartree): -458.97563
Heat capacity at 298.15 K (cal/mol K): 29.07
Atomization energy at 0 K (kcal/mol): -1673.7993088391
Atomization energy at 298.15 K (kcal/mol): -1684.316359679
Atomization enthalpy at 298.15 K (kcal/mol): -1693.799275687
Atomization free energy at 298.15 K (kcal/mol): -1557.2991254441