Molecule SMILES: CC(C)C(O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.19662, 1.22397, 0.97866
Dipole moment mu (Debye): 0.3294
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1381.2959
Zero-point vibrational energy (Hartree): 0.224621
Internal energy at 0 K (Hartree): -426.635495
Internal energy at 298.15 K (Hartree): -426.623666
Enthalpy at 298.15 K (Hartree): -426.622722
Free energy at 298.15 K (Hartree): -426.671584
Heat capacity at 298.15 K (cal/mol K): 44.635
Atomization energy at 0 K (kcal/mol): -2243.0717085851
Atomization energy at 298.15 K (kcal/mol): -2257.8671157871
Atomization enthalpy at 298.15 K (kcal/mol): -2272.0939998351
Atomization free energy at 298.15 K (kcal/mol): -2076.094073721