Molecule SMILES: OC12C=CCC3C1OC23
Rotational constants A, B, C (GHz): 2.8565, 2.01263, 1.36506
Dipole moment mu (Debye): 2.0216
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 926.415
Zero-point vibrational energy (Hartree): 0.137335
Internal energy at 0 K (Hartree): -421.770661
Internal energy at 298.15 K (Hartree): -421.764091
Enthalpy at 298.15 K (Hartree): -421.763147
Free energy at 298.15 K (Hartree): -421.801134
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1701.7510697351
Atomization energy at 298.15 K (kcal/mol): -1712.738124816
Atomization enthalpy at 298.15 K (kcal/mol): -1722.221040824
Atomization free energy at 298.15 K (kcal/mol): -1584.733191415