Molecule SMILES: CC1=CC2OC1CC2=O
Rotational constants A, B, C (GHz): 3.05795, 1.42035, 1.40477
Dipole moment mu (Debye): 3.1491
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1011.7773
Zero-point vibrational energy (Hartree): 0.1367
Internal energy at 0 K (Hartree): -421.8471
Internal energy at 298.15 K (Hartree): -421.839732
Enthalpy at 298.15 K (Hartree): -421.838788
Free energy at 298.15 K (Hartree): -421.878858
Heat capacity at 298.15 K (cal/mol K): 28.957
Atomization energy at 0 K (kcal/mol): -1749.7172301861
Atomization energy at 298.15 K (kcal/mol): -1760.2035330851
Atomization enthalpy at 298.15 K (kcal/mol): -1769.6864490931
Atomization free energy at 298.15 K (kcal/mol): -1633.505700931