Molecule SMILES: COC(C)(C)C1CC1C
Rotational constants A, B, C (GHz): 2.17449, 1.26492, 1.12747
Dipole moment mu (Debye): 1.2017
Isotropic polarizability alpha (Bohr^3): 89.38
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1314.7576
Zero-point vibrational energy (Hartree): 0.226095
Internal energy at 0 K (Hartree): -389.476087
Internal energy at 298.15 K (Hartree): -389.464999
Enthalpy at 298.15 K (Hartree): -389.464055
Free energy at 298.15 K (Hartree): -389.511849
Heat capacity at 298.15 K (cal/mol K): 41.587
Atomization energy at 0 K (kcal/mol): -2279.7176066761
Atomization energy at 298.15 K (kcal/mol): -2294.978625556
Atomization enthalpy at 298.15 K (kcal/mol): -2309.205509604
Atomization free energy at 298.15 K (kcal/mol): -2112.7908000411