Molecule SMILES: CC(C)COC1(CC1)C
Rotational constants A, B, C (GHz): 3.14262, 0.84393, 0.74541
Dipole moment mu (Debye): 0.9244
Isotropic polarizability alpha (Bohr^3): 89.92
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1682.1667
Zero-point vibrational energy (Hartree): 0.22602
Internal energy at 0 K (Hartree): -389.483602
Internal energy at 298.15 K (Hartree): -389.472593
Enthalpy at 298.15 K (Hartree): -389.471649
Free energy at 298.15 K (Hartree): -389.520021
Heat capacity at 298.15 K (cal/mol K): 40.981
Atomization energy at 0 K (kcal/mol): -2284.4333368111
Atomization energy at 298.15 K (kcal/mol): -2299.7439289021
Atomization enthalpy at 298.15 K (kcal/mol): -2313.97081295
Atomization free energy at 298.15 K (kcal/mol): -2117.918803589