Molecule SMILES: COC1(C)COC(C)C1
Rotational constants A, B, C (GHz): 2.44681, 1.29372, 1.17373
Dipole moment mu (Debye): 1.8138
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1237.3959
Zero-point vibrational energy (Hartree): 0.204085
Internal energy at 0 K (Hartree): -425.431046
Internal energy at 298.15 K (Hartree): -425.420899
Enthalpy at 298.15 K (Hartree): -425.419955
Free energy at 298.15 K (Hartree): -425.46635
Heat capacity at 298.15 K (cal/mol K): 37.639
Atomization energy at 0 K (kcal/mol): -2115.120740958
Atomization energy at 298.15 K (kcal/mol): -2129.19451281
Atomization enthalpy at 298.15 K (kcal/mol): -2142.235404848
Atomization free energy at 298.15 K (kcal/mol): -1961.021473301