Molecule SMILES: CC(C)C(C)(C)CO
Rotational constants A, B, C (GHz): 2.82586, 1.42669, 1.23187
Dipole moment mu (Debye): 1.3802
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1149.1694
Zero-point vibrational energy (Hartree): 0.220661
Internal energy at 0 K (Hartree): -351.410831
Internal energy at 298.15 K (Hartree): -351.400022
Enthalpy at 298.15 K (Hartree): -351.399078
Free energy at 298.15 K (Hartree): -351.445992
Heat capacity at 298.15 K (cal/mol K): 40.181
Atomization energy at 0 K (kcal/mol): -2142.61693032
Atomization energy at 298.15 K (kcal/mol): -2157.1638439581
Atomization enthalpy at 298.15 K (kcal/mol): -2170.79835951
Atomization free energy at 298.15 K (kcal/mol): -1984.440109181