Molecule SMILES: COC(C)C1(C)CC1
Rotational constants A, B, C (GHz): 2.99664, 1.56932, 1.24421
Dipole moment mu (Debye): 1.1668
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1099.7807
Zero-point vibrational energy (Hartree): 0.198099
Internal energy at 0 K (Hartree): -350.189488
Internal energy at 298.15 K (Hartree): -350.179783
Enthalpy at 298.15 K (Hartree): -350.178839
Free energy at 298.15 K (Hartree): -350.223681
Heat capacity at 298.15 K (cal/mol K): 35.879
Atomization energy at 0 K (kcal/mol): -2004.064825647
Atomization energy at 298.15 K (kcal/mol): -2017.527403733
Atomization enthalpy at 298.15 K (kcal/mol): -2029.975927275
Atomization free energy at 298.15 K (kcal/mol): -1858.651537568