Molecule SMILES: CC1OC1C1=COC=C1
Rotational constants A, B, C (GHz): 3.77326, 1.05775, 1.03345
Dipole moment mu (Debye): 1.9611
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1216.099
Zero-point vibrational energy (Hartree): 0.136148
Internal energy at 0 K (Hartree): -421.834532
Internal energy at 298.15 K (Hartree): -421.826593
Enthalpy at 298.15 K (Hartree): -421.825649
Free energy at 298.15 K (Hartree): -421.867618
Heat capacity at 298.15 K (cal/mol K): 29.687
Atomization energy at 0 K (kcal/mol): -1741.8306970741
Atomization energy at 298.15 K (kcal/mol): -1751.958692334
Atomization enthalpy at 298.15 K (kcal/mol): -1761.441608342
Atomization free energy at 298.15 K (kcal/mol): -1626.4524997711