Molecule SMILES: CC1=CC2OC1CC2O
Rotational constants A, B, C (GHz): 3.65853, 1.30545, 1.23491
Dipole moment mu (Debye): 2.2421
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1087.3822
Zero-point vibrational energy (Hartree): 0.160678
Internal energy at 0 K (Hartree): -423.030127
Internal energy at 298.15 K (Hartree): -423.022382
Enthalpy at 298.15 K (Hartree): -423.021438
Free energy at 298.15 K (Hartree): -423.062113
Heat capacity at 298.15 K (cal/mol K): 31.019
Atomization energy at 0 K (kcal/mol): -1864.2257000151
Atomization energy at 298.15 K (kcal/mol): -1876.252537509
Atomization enthalpy at 298.15 K (kcal/mol): -1886.921445527
Atomization free energy at 298.15 K (kcal/mol): -1734.78628104