Molecule SMILES: CC(C)COC1CC1C
Rotational constants A, B, C (GHz): 3.36827, 0.76798, 0.68891
Dipole moment mu (Debye): 0.8112
Isotropic polarizability alpha (Bohr^3): 90.59
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1786.4415
Zero-point vibrational energy (Hartree): 0.226344
Internal energy at 0 K (Hartree): -389.481094
Internal energy at 298.15 K (Hartree): -389.469994
Enthalpy at 298.15 K (Hartree): -389.46905
Free energy at 298.15 K (Hartree): -389.518036
Heat capacity at 298.15 K (cal/mol K): 40.531
Atomization energy at 0 K (kcal/mol): -2282.859544239
Atomization energy at 298.15 K (kcal/mol): -2298.113033011
Atomization enthalpy at 298.15 K (kcal/mol): -2312.339917059
Atomization free energy at 298.15 K (kcal/mol): -2116.673198224