Molecule SMILES: COC1CC2COC12C
Rotational constants A, B, C (GHz): 2.25043, 1.54973, 1.38864
Dipole moment mu (Debye): 1.5844
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1097.5831
Zero-point vibrational energy (Hartree): 0.181271
Internal energy at 0 K (Hartree): -424.186249
Internal energy at 298.15 K (Hartree): -424.177142
Enthalpy at 298.15 K (Hartree): -424.176198
Free energy at 298.15 K (Hartree): -424.220076
Heat capacity at 298.15 K (cal/mol K): 34.173
Atomization energy at 0 K (kcal/mol): -1961.851040199
Atomization energy at 298.15 K (kcal/mol): -1974.8003159231
Atomization enthalpy at 298.15 K (kcal/mol): -1986.655215951
Atomization free energy at 298.15 K (kcal/mol): -1820.195903521