Molecule SMILES: CC(C)OC1CC1C
Rotational constants A, B, C (GHz): 3.4847, 1.28919, 1.10325
Dipole moment mu (Debye): 1.0611
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1198.2986
Zero-point vibrational energy (Hartree): 0.197819
Internal energy at 0 K (Hartree): -350.193827
Internal energy at 298.15 K (Hartree): -350.184145
Enthalpy at 298.15 K (Hartree): -350.183201
Free energy at 298.15 K (Hartree): -350.228243
Heat capacity at 298.15 K (cal/mol K): 35.802
Atomization energy at 0 K (kcal/mol): -2006.787587198
Atomization energy at 298.15 K (kcal/mol): -2020.264597991
Atomization enthalpy at 298.15 K (kcal/mol): -2032.713121533
Atomization free energy at 298.15 K (kcal/mol): -1861.514233626