Molecule SMILES: COC1(C)OC(C)C=C1
Rotational constants A, B, C (GHz): 2.51298, 1.42259, 1.17486
Dipole moment mu (Debye): 0.7046
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1179.259
Zero-point vibrational energy (Hartree): 0.180201
Internal energy at 0 K (Hartree): -424.23673
Internal energy at 298.15 K (Hartree): -424.227067
Enthalpy at 298.15 K (Hartree): -424.226123
Free energy at 298.15 K (Hartree): -424.27106
Heat capacity at 298.15 K (cal/mol K): 36.26
Atomization energy at 0 K (kcal/mol): -1993.5283220281
Atomization energy at 298.15 K (kcal/mol): -2006.128702748
Atomization enthalpy at 298.15 K (kcal/mol): -2017.983602776
Atomization free energy at 298.15 K (kcal/mol): -1852.188822377