Molecule SMILES: CC(C)(C)CO
Rotational constants A, B, C (GHz): 4.38057, 2.60111, 2.59415
Dipole moment mu (Debye): 1.3469
Isotropic polarizability alpha (Bohr^3): 59.72
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 650.4504
Zero-point vibrational energy (Hartree): 0.163869
Internal energy at 0 K (Hartree): -272.841336
Internal energy at 298.15 K (Hartree): -272.83319
Enthalpy at 298.15 K (Hartree): -272.832246
Free energy at 298.15 K (Hartree): -272.872437
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1593.635034089
Atomization energy at 298.15 K (kcal/mol): -1604.520432712
Atomization enthalpy at 298.15 K (kcal/mol): -1614.598227252
Atomization free energy at 298.15 K (kcal/mol): -1477.906686764