Molecule SMILES: COC1(C)C2OC1C=C2
Rotational constants A, B, C (GHz): 3.13945, 1.50844, 1.31561
Dipole moment mu (Debye): 2.5803
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1039.0362
Zero-point vibrational energy (Hartree): 0.157635
Internal energy at 0 K (Hartree): -422.95942
Internal energy at 298.15 K (Hartree): -422.951022
Enthalpy at 298.15 K (Hartree): -422.950078
Free energy at 298.15 K (Hartree): -422.992262
Heat capacity at 298.15 K (cal/mol K): 32.544
Atomization energy at 0 K (kcal/mol): -1819.8564211521
Atomization energy at 298.15 K (kcal/mol): -1831.473495269
Atomization enthalpy at 298.15 K (kcal/mol): -1842.142403287
Atomization free energy at 298.15 K (kcal/mol): -1690.9541498811