Molecule SMILES: CCC12OCC(O1)C=C2
Rotational constants A, B, C (GHz): 3.22339, 1.53731, 1.37015
Dipole moment mu (Debye): 1.3851
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1022.3608
Zero-point vibrational energy (Hartree): 0.159889
Internal energy at 0 K (Hartree): -423.025824
Internal energy at 298.15 K (Hartree): -423.018105
Enthalpy at 298.15 K (Hartree): -423.017161
Free energy at 298.15 K (Hartree): -423.057867
Heat capacity at 298.15 K (cal/mol K): 30.767
Atomization energy at 0 K (kcal/mol): -1861.5255287881
Atomization energy at 298.15 K (kcal/mol): -1873.568681516
Atomization enthalpy at 298.15 K (kcal/mol): -1884.237589534
Atomization free energy at 298.15 K (kcal/mol): -1732.121877826