Molecule SMILES: CC1(CC(C1)(C)OC)C
Rotational constants A, B, C (GHz): 2.79671, 1.11033, 0.96202
Dipole moment mu (Debye): 1.0229
Isotropic polarizability alpha (Bohr^3): 89.37
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1399.9614
Zero-point vibrational energy (Hartree): 0.225871
Internal energy at 0 K (Hartree): -389.486841
Internal energy at 298.15 K (Hartree): -389.476091
Enthalpy at 298.15 K (Hartree): -389.475147
Free energy at 298.15 K (Hartree): -389.521984
Heat capacity at 298.15 K (cal/mol K): 41.119
Atomization energy at 0 K (kcal/mol): -2286.4658384621
Atomization energy at 298.15 K (kcal/mol): -2301.9389553841
Atomization enthalpy at 298.15 K (kcal/mol): -2316.165839432
Atomization free energy at 298.15 K (kcal/mol): -2119.150603756