Molecule SMILES: CC1=CC2OCC2C1O
Rotational constants A, B, C (GHz): 2.74198, 1.53575, 1.14677
Dipole moment mu (Debye): 1.009
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1103.0165
Zero-point vibrational energy (Hartree): 0.159915
Internal energy at 0 K (Hartree): -423.017432
Internal energy at 298.15 K (Hartree): -423.009154
Enthalpy at 298.15 K (Hartree): -423.00821
Free energy at 298.15 K (Hartree): -423.05034
Heat capacity at 298.15 K (cal/mol K): 31.682
Atomization energy at 0 K (kcal/mol): -1856.2594732601
Atomization energy at 298.15 K (kcal/mol): -1867.9518484571
Atomization enthalpy at 298.15 K (kcal/mol): -1878.6207564751
Atomization free energy at 298.15 K (kcal/mol): -1727.398617583