Molecule SMILES: O=CC1CCOCC=C1
Rotational constants A, B, C (GHz): 3.30972, 1.08057, 0.86235
Dipole moment mu (Debye): 2.2174
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1321.1535
Zero-point vibrational energy (Hartree): 0.159417
Internal energy at 0 K (Hartree): -423.029283
Internal energy at 298.15 K (Hartree): -423.020661
Enthalpy at 298.15 K (Hartree): -423.019716
Free energy at 298.15 K (Hartree): -423.0639
Heat capacity at 298.15 K (cal/mol K): 31.545
Atomization energy at 0 K (kcal/mol): -1863.6960824191
Atomization energy at 298.15 K (kcal/mol): -1875.17259452
Atomization enthalpy at 298.15 K (kcal/mol): -1885.840875029
Atomization free energy at 298.15 K (kcal/mol): -1735.9076396231