Molecule SMILES: CC1=CC2OCC1O2
Rotational constants A, B, C (GHz): 3.93192, 2.02378, 1.87339
Dipole moment mu (Debye): 2.1993
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 781.8011
Zero-point vibrational energy (Hartree): 0.131983
Internal energy at 0 K (Hartree): -383.733748
Internal energy at 298.15 K (Hartree): -383.727302
Enthalpy at 298.15 K (Hartree): -383.726357
Free energy at 298.15 K (Hartree): -383.764139
Heat capacity at 298.15 K (cal/mol K): 25.337
Atomization energy at 0 K (kcal/mol): -1582.435880966
Atomization energy at 298.15 K (kcal/mol): -1592.6115669101
Atomization enthalpy at 298.15 K (kcal/mol): -1601.501486913
Atomization free energy at 298.15 K (kcal/mol): -1474.493665313