Molecule SMILES: O=C1OCC11OCC=C1
Rotational constants A, B, C (GHz): 3.2469, 1.38218, 1.27107
Dipole moment mu (Debye): 4.5704
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1017.2045
Zero-point vibrational energy (Hartree): 0.113036
Internal energy at 0 K (Hartree): -457.782784
Internal energy at 298.15 K (Hartree): -457.775466
Enthalpy at 298.15 K (Hartree): -457.774522
Free energy at 298.15 K (Hartree): -457.815012
Heat capacity at 298.15 K (cal/mol K): 27.1
Atomization energy at 0 K (kcal/mol): -1573.0251284931
Atomization energy at 298.15 K (kcal/mol): -1581.7650738451
Atomization enthalpy at 298.15 K (kcal/mol): -1590.061997843
Atomization free energy at 298.15 K (kcal/mol): -1470.2234665681