Molecule SMILES: CC1OC(C)(C)C1C
Rotational constants A, B, C (GHz): 2.73277, 1.75009, 1.48187
Dipole moment mu (Debye): 1.6099
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1020.1144
Zero-point vibrational energy (Hartree): 0.197868
Internal energy at 0 K (Hartree): -350.210862
Internal energy at 298.15 K (Hartree): -350.201287
Enthalpy at 298.15 K (Hartree): -350.200342
Free energy at 298.15 K (Hartree): -350.244833
Heat capacity at 298.15 K (cal/mol K): 35.99
Atomization energy at 0 K (kcal/mol): -2017.4772030131
Atomization energy at 298.15 K (kcal/mol): -2031.021357269
Atomization enthalpy at 298.15 K (kcal/mol): -2043.469253302
Atomization free energy at 298.15 K (kcal/mol): -1871.924607936