Molecule SMILES: COC1(C)OCC(C)=C1
Rotational constants A, B, C (GHz): 3.16322, 1.09359, 1.06718
Dipole moment mu (Debye): 1.1435
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1296.8015
Zero-point vibrational energy (Hartree): 0.179948
Internal energy at 0 K (Hartree): -424.238591
Internal energy at 298.15 K (Hartree): -424.228667
Enthalpy at 298.15 K (Hartree): -424.227723
Free energy at 298.15 K (Hartree): -424.273155
Heat capacity at 298.15 K (cal/mol K): 36.533
Atomization energy at 0 K (kcal/mol): -1994.696116277
Atomization energy at 298.15 K (kcal/mol): -2007.132717148
Atomization enthalpy at 298.15 K (kcal/mol): -2018.987617176
Atomization free energy at 298.15 K (kcal/mol): -1853.503453732