Molecule SMILES: CC1=CC2OC(C1)C2O
Rotational constants A, B, C (GHz): 2.61724, 1.51685, 1.39181
Dipole moment mu (Debye): 1.9166
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1043.1627
Zero-point vibrational energy (Hartree): 0.160172
Internal energy at 0 K (Hartree): -423.018314
Internal energy at 298.15 K (Hartree): -423.01049
Enthalpy at 298.15 K (Hartree): -423.009546
Free energy at 298.15 K (Hartree): -423.050216
Heat capacity at 298.15 K (cal/mol K): 31.426
Atomization energy at 0 K (kcal/mol): -1856.812936198
Atomization energy at 298.15 K (kcal/mol): -1868.790200481
Atomization enthalpy at 298.15 K (kcal/mol): -1879.459108499
Atomization free energy at 298.15 K (kcal/mol): -1727.320806467