Molecule SMILES: COC12COC1C=CC2
Rotational constants A, B, C (GHz): 2.67726, 1.60173, 1.23339
Dipole moment mu (Debye): 2.3923
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1068.1431
Zero-point vibrational energy (Hartree): 0.159356
Internal energy at 0 K (Hartree): -423.002293
Internal energy at 298.15 K (Hartree): -422.994146
Enthalpy at 298.15 K (Hartree): -422.993202
Free energy at 298.15 K (Hartree): -423.035028
Heat capacity at 298.15 K (cal/mol K): 31.03
Atomization energy at 0 K (kcal/mol): -1846.7596145091
Atomization energy at 298.15 K (kcal/mol): -1858.5341933851
Atomization enthalpy at 298.15 K (kcal/mol): -1869.203101403
Atomization free energy at 298.15 K (kcal/mol): -1717.7901997751