Molecule SMILES: CC1=CC2COC1O2
Rotational constants A, B, C (GHz): 3.87833, 2.06625, 1.88801
Dipole moment mu (Debye): 1.7612
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 778.9727
Zero-point vibrational energy (Hartree): 0.131972
Internal energy at 0 K (Hartree): -383.734293
Internal energy at 298.15 K (Hartree): -383.727838
Enthalpy at 298.15 K (Hartree): -383.726894
Free energy at 298.15 K (Hartree): -383.764689
Heat capacity at 298.15 K (cal/mol K): 25.355
Atomization energy at 0 K (kcal/mol): -1582.777873371
Atomization energy at 298.15 K (kcal/mol): -1592.9479117341
Atomization enthalpy at 298.15 K (kcal/mol): -1601.838459246
Atomization free energy at 298.15 K (kcal/mol): -1474.838795263