Molecule SMILES: COC1OCC2C(C)C12
Rotational constants A, B, C (GHz): 2.65487, 1.40601, 1.21094
Dipole moment mu (Debye): 1.1514
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1151.0156
Zero-point vibrational energy (Hartree): 0.182847
Internal energy at 0 K (Hartree): -424.214739
Internal energy at 298.15 K (Hartree): -424.205784
Enthalpy at 298.15 K (Hartree): -424.20484
Free energy at 298.15 K (Hartree): -424.248358
Heat capacity at 298.15 K (cal/mol K): 33.517
Atomization energy at 0 K (kcal/mol): -1979.7287716091
Atomization energy at 298.15 K (kcal/mol): -1992.773428701
Atomization enthalpy at 298.15 K (kcal/mol): -2004.628328729
Atomization free energy at 298.15 K (kcal/mol): -1837.943113059