Molecule SMILES: CC1OC2COC1C=C2
Rotational constants A, B, C (GHz): 2.65792, 1.74535, 1.72553
Dipole moment mu (Debye): 1.1029
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 932.7886
Zero-point vibrational energy (Hartree): 0.161269
Internal energy at 0 K (Hartree): -423.026401
Internal energy at 298.15 K (Hartree): -423.019112
Enthalpy at 298.15 K (Hartree): -423.018168
Free energy at 298.15 K (Hartree): -423.057683
Heat capacity at 298.15 K (cal/mol K): 29.757
Atomization energy at 0 K (kcal/mol): -1861.8876014811
Atomization energy at 298.15 K (kcal/mol): -1874.2005830791
Atomization enthalpy at 298.15 K (kcal/mol): -1884.869491097
Atomization free energy at 298.15 K (kcal/mol): -1732.0064161701