Molecule SMILES: CC1(C)COC2CC12
Rotational constants A, B, C (GHz): 3.119, 1.98572, 1.73601
Dipole moment mu (Debye): 1.4087
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 880.1328
Zero-point vibrational energy (Hartree): 0.177339
Internal energy at 0 K (Hartree): -348.998873
Internal energy at 298.15 K (Hartree): -348.991103
Enthalpy at 298.15 K (Hartree): -348.990159
Free energy at 298.15 K (Hartree): -349.030208
Heat capacity at 298.15 K (cal/mol K): 31.033
Atomization energy at 0 K (kcal/mol): -1884.794817526
Atomization energy at 298.15 K (kcal/mol): -1897.6945200391
Atomization enthalpy at 298.15 K (kcal/mol): -1908.957051571
Atomization free energy at 298.15 K (kcal/mol): -1750.9590704971