Molecule SMILES: COC(C)C1(C)CC1C
Rotational constants A, B, C (GHz): 1.91574, 1.47705, 0.98302
Dipole moment mu (Debye): 1.1665
Isotropic polarizability alpha (Bohr^3): 89.86
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1358.7977
Zero-point vibrational energy (Hartree): 0.22604
Internal energy at 0 K (Hartree): -389.475985
Internal energy at 298.15 K (Hartree): -389.464754
Enthalpy at 298.15 K (Hartree): -389.46381
Free energy at 298.15 K (Hartree): -389.512291
Heat capacity at 298.15 K (cal/mol K): 41.455
Atomization energy at 0 K (kcal/mol): -2279.653600758
Atomization energy at 298.15 K (kcal/mol): -2294.8248858511
Atomization enthalpy at 298.15 K (kcal/mol): -2309.051769899
Atomization free energy at 298.15 K (kcal/mol): -2113.0681590191