Molecule SMILES: CC1COC(C)(C)C1C
Rotational constants A, B, C (GHz): 2.38404, 1.35057, 1.16143
Dipole moment mu (Debye): 1.5209
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1258.1137
Zero-point vibrational energy (Hartree): 0.228089
Internal energy at 0 K (Hartree): -389.514428
Internal energy at 298.15 K (Hartree): -389.504236
Enthalpy at 298.15 K (Hartree): -389.503292
Free energy at 298.15 K (Hartree): -389.548724
Heat capacity at 298.15 K (cal/mol K): 39.755
Atomization energy at 0 K (kcal/mol): -2303.7769292451
Atomization energy at 298.15 K (kcal/mol): -2319.600196189
Atomization enthalpy at 298.15 K (kcal/mol): -2333.827080237
Atomization free energy at 298.15 K (kcal/mol): -2135.930194416