Molecule SMILES: COC1CC=CC2OC12
Rotational constants A, B, C (GHz): 3.22121, 1.30562, 1.03002
Dipole moment mu (Debye): 2.6215
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1186.7676
Zero-point vibrational energy (Hartree): 0.159546
Internal energy at 0 K (Hartree): -423.00524
Internal energy at 298.15 K (Hartree): -422.996982
Enthalpy at 298.15 K (Hartree): -422.996038
Free energy at 298.15 K (Hartree): -423.03831
Heat capacity at 298.15 K (cal/mol K): 31.302
Atomization energy at 0 K (kcal/mol): -1848.6088835321
Atomization energy at 298.15 K (kcal/mol): -1860.3138089091
Atomization enthalpy at 298.15 K (kcal/mol): -1870.982716927
Atomization free energy at 298.15 K (kcal/mol): -1719.8496843131