Molecule SMILES: CC(C)(C)C1(CC1)O
Rotational constants A, B, C (GHz): 2.65097, 1.80856, 1.59294
Dipole moment mu (Debye): 1.2321
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 979.964
Zero-point vibrational energy (Hartree): 0.196969
Internal energy at 0 K (Hartree): -350.19542
Internal energy at 298.15 K (Hartree): -350.185467
Enthalpy at 298.15 K (Hartree): -350.184523
Free energy at 298.15 K (Hartree): -350.229764
Heat capacity at 298.15 K (cal/mol K): 37.757
Atomization energy at 0 K (kcal/mol): -2007.7872090351
Atomization energy at 298.15 K (kcal/mol): -2021.0941648891
Atomization enthalpy at 298.15 K (kcal/mol): -2033.542688431
Atomization free energy at 298.15 K (kcal/mol): -1862.468674815