Molecule SMILES: CC1=CC2OC2CC1=O
Rotational constants A, B, C (GHz): 2.78273, 1.58856, 1.12549
Dipole moment mu (Debye): 3.2496
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1078.9188
Zero-point vibrational energy (Hartree): 0.135938
Internal energy at 0 K (Hartree): -421.84826
Internal energy at 298.15 K (Hartree): -421.840336
Enthalpy at 298.15 K (Hartree): -421.839392
Free energy at 298.15 K (Hartree): -421.880862
Heat capacity at 298.15 K (cal/mol K): 30.026
Atomization energy at 0 K (kcal/mol): -1750.4451406261
Atomization energy at 298.15 K (kcal/mol): -1760.582548521
Atomization enthalpy at 298.15 K (kcal/mol): -1770.065464529
Atomization free energy at 298.15 K (kcal/mol): -1634.763228967