Molecule SMILES: C1OC1C1=CCOCC1
Rotational constants A, B, C (GHz): 3.99407, 1.03108, 0.89204
Dipole moment mu (Debye): 2.195
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1312.9437
Zero-point vibrational energy (Hartree): 0.160236
Internal energy at 0 K (Hartree): -423.006903
Internal energy at 298.15 K (Hartree): -422.998837
Enthalpy at 298.15 K (Hartree): -422.997893
Free energy at 298.15 K (Hartree): -423.039999
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1849.6524309991
Atomization energy at 298.15 K (kcal/mol): -1861.4778381041
Atomization enthalpy at 298.15 K (kcal/mol): -1872.146746122
Atomization free energy at 298.15 K (kcal/mol): -1720.9095470141