Molecule SMILES: CC1COC(C)(C)C1O
Rotational constants A, B, C (GHz): 2.46594, 1.36988, 1.18828
Dipole moment mu (Debye): 2.5236
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1206.1896
Zero-point vibrational energy (Hartree): 0.204095
Internal energy at 0 K (Hartree): -425.44341
Internal energy at 298.15 K (Hartree): -425.433299
Enthalpy at 298.15 K (Hartree): -425.432355
Free energy at 298.15 K (Hartree): -425.477812
Heat capacity at 298.15 K (cal/mol K): 38.739
Atomization energy at 0 K (kcal/mol): -2122.879262234
Atomization energy at 298.15 K (kcal/mol): -2136.97562441
Atomization enthalpy at 298.15 K (kcal/mol): -2150.016516448
Atomization free energy at 298.15 K (kcal/mol): -1968.213981459