Molecule SMILES: COC1(C)COCCO1
Rotational constants A, B, C (GHz): 2.54444, 1.40133, 1.28056
Dipole moment mu (Debye): 1.2123
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1131.6955
Zero-point vibrational energy (Hartree): 0.181925
Internal energy at 0 K (Hartree): -461.358216
Internal energy at 298.15 K (Hartree): -461.349039
Enthalpy at 298.15 K (Hartree): -461.348095
Free energy at 298.15 K (Hartree): -461.391668
Heat capacity at 298.15 K (cal/mol K): 34.823
Atomization energy at 0 K (kcal/mol): -1933.0860276391
Atomization energy at 298.15 K (kcal/mol): -1945.990750224
Atomization enthalpy at 298.15 K (kcal/mol): -1957.845650252
Atomization free energy at 298.15 K (kcal/mol): -1790.9395514141