Molecule SMILES: CC1C2OCOC1C=C2
Rotational constants A, B, C (GHz): 2.29385, 1.94289, 1.8288
Dipole moment mu (Debye): 1.7021
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 913.4033
Zero-point vibrational energy (Hartree): 0.161841
Internal energy at 0 K (Hartree): -423.024441
Internal energy at 298.15 K (Hartree): -423.017186
Enthalpy at 298.15 K (Hartree): -423.016241
Free energy at 298.15 K (Hartree): -423.055686
Heat capacity at 298.15 K (cal/mol K): 29.553
Atomization energy at 0 K (kcal/mol): -1860.6576838411
Atomization energy at 298.15 K (kcal/mol): -1872.992000745
Atomization enthalpy at 298.15 K (kcal/mol): -1883.660281254
Atomization free energy at 298.15 K (kcal/mol): -1730.753280697