Molecule SMILES: COC1COC2(CC2)C1
Rotational constants A, B, C (GHz): 3.40119, 1.109, 1.0212
Dipole moment mu (Debye): 1.5656
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1280.3166
Zero-point vibrational energy (Hartree): 0.181955
Internal energy at 0 K (Hartree): -424.203897
Internal energy at 298.15 K (Hartree): -424.194853
Enthalpy at 298.15 K (Hartree): -424.193909
Free energy at 298.15 K (Hartree): -424.238919
Heat capacity at 298.15 K (cal/mol K): 33.757
Atomization energy at 0 K (kcal/mol): -1972.925319031
Atomization energy at 298.15 K (kcal/mol): -1985.914127822
Atomization enthalpy at 298.15 K (kcal/mol): -1997.76902785
Atomization free energy at 298.15 K (kcal/mol): -1832.0200556081