Molecule SMILES: CC1COC(C)(CO)C1
Rotational constants A, B, C (GHz): 3.00481, 1.05475, 1.00039
Dipole moment mu (Debye): 2.6789
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1347.8585
Zero-point vibrational energy (Hartree): 0.205437
Internal energy at 0 K (Hartree): -425.443917
Internal energy at 298.15 K (Hartree): -425.434153
Enthalpy at 298.15 K (Hartree): -425.433208
Free energy at 298.15 K (Hartree): -425.478461
Heat capacity at 298.15 K (cal/mol K): 37.351
Atomization energy at 0 K (kcal/mol): -2123.1974092971
Atomization energy at 298.15 K (kcal/mol): -2137.511517096
Atomization enthalpy at 298.15 K (kcal/mol): -2150.551781625
Atomization free energy at 298.15 K (kcal/mol): -1968.6212348