Molecule SMILES: CC1=C2COCC2OC1
Rotational constants A, B, C (GHz): 2.70584, 1.57374, 1.06747
Dipole moment mu (Debye): 2.2876
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1136.7316
Zero-point vibrational energy (Hartree): 0.160238
Internal energy at 0 K (Hartree): -423.026688
Internal energy at 298.15 K (Hartree): -423.018536
Enthalpy at 298.15 K (Hartree): -423.017592
Free energy at 298.15 K (Hartree): -423.059553
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1862.067696564
Atomization energy at 298.15 K (kcal/mol): -1873.839137895
Atomization enthalpy at 298.15 K (kcal/mol): -1884.508045913
Atomization free energy at 298.15 K (kcal/mol): -1733.179858