Molecule SMILES: COC(C)C1CC1(C)C
Rotational constants A, B, C (GHz): 2.61379, 1.06594, 0.88117
Dipole moment mu (Debye): 1.1532
Isotropic polarizability alpha (Bohr^3): 90.43
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1484.1748
Zero-point vibrational energy (Hartree): 0.225932
Internal energy at 0 K (Hartree): -389.479427
Internal energy at 298.15 K (Hartree): -389.468177
Enthalpy at 298.15 K (Hartree): -389.467232
Free energy at 298.15 K (Hartree): -389.515796
Heat capacity at 298.15 K (cal/mol K): 41.431
Atomization energy at 0 K (kcal/mol): -2281.813486736
Atomization energy at 298.15 K (kcal/mol): -2296.9728491581
Atomization enthalpy at 298.15 K (kcal/mol): -2311.199105697
Atomization free energy at 298.15 K (kcal/mol): -2115.2675780641