Molecule SMILES: C1OC1C1=CCOC1
Rotational constants A, B, C (GHz): 5.57894, 1.32971, 1.17302
Dipole moment mu (Debye): 2.3527
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1012.7344
Zero-point vibrational energy (Hartree): 0.130688
Internal energy at 0 K (Hartree): -383.713652
Internal energy at 298.15 K (Hartree): -383.706327
Enthalpy at 298.15 K (Hartree): -383.705383
Free energy at 298.15 K (Hartree): -383.746106
Heat capacity at 298.15 K (cal/mol K): 26.142
Atomization energy at 0 K (kcal/mol): -1569.8254601021
Atomization energy at 298.15 K (kcal/mol): -1579.4495656351
Atomization enthalpy at 298.15 K (kcal/mol): -1588.340113147
Atomization free energy at 298.15 K (kcal/mol): -1463.177795516