Molecule SMILES: CC1=CC2OCC1C2O
Rotational constants A, B, C (GHz): 2.21368, 1.82636, 1.41629
Dipole moment mu (Debye): 2.2207
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1014.1775
Zero-point vibrational energy (Hartree): 0.160687
Internal energy at 0 K (Hartree): -423.025644
Internal energy at 298.15 K (Hartree): -423.017931
Enthalpy at 298.15 K (Hartree): -423.016987
Free energy at 298.15 K (Hartree): -423.057394
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1861.4125771681
Atomization energy at 298.15 K (kcal/mol): -1873.45949495
Atomization enthalpy at 298.15 K (kcal/mol): -1884.128402968
Atomization free energy at 298.15 K (kcal/mol): -1731.825066069