Molecule SMILES: CC(C)CC(C)(O)CO
Rotational constants A, B, C (GHz): 3.0325, 0.85436, 0.80426
Dipole moment mu (Debye): 2.3616
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1598.5647
Zero-point vibrational energy (Hartree): 0.225689
Internal energy at 0 K (Hartree): -426.635157
Internal energy at 298.15 K (Hartree): -426.623538
Enthalpy at 298.15 K (Hartree): -426.622593
Free energy at 298.15 K (Hartree): -426.671461
Heat capacity at 298.15 K (cal/mol K): 43.476
Atomization energy at 0 K (kcal/mol): -2242.8596105431
Atomization energy at 298.15 K (kcal/mol): -2257.7867946351
Atomization enthalpy at 298.15 K (kcal/mol): -2272.013051174
Atomization free energy at 298.15 K (kcal/mol): -2076.0168901141