Molecule SMILES: O=C1OCC=CC11CO1
Rotational constants A, B, C (GHz): 2.71358, 1.78419, 1.1669
Dipole moment mu (Debye): 4.7421
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1006.6369
Zero-point vibrational energy (Hartree): 0.112689
Internal energy at 0 K (Hartree): -457.774638
Internal energy at 298.15 K (Hartree): -457.767174
Enthalpy at 298.15 K (Hartree): -457.76623
Free energy at 298.15 K (Hartree): -457.807207
Heat capacity at 298.15 K (cal/mol K): 27.773
Atomization energy at 0 K (kcal/mol): -1567.9134401791
Atomization energy at 298.15 K (kcal/mol): -1576.5617692171
Atomization enthalpy at 298.15 K (kcal/mol): -1584.858693215
Atomization free energy at 298.15 K (kcal/mol): -1465.325758823