Molecule SMILES: CCC(C)CC(O)CO
Rotational constants A, B, C (GHz): 2.94042, 0.69424, 0.64665
Dipole moment mu (Debye): 2.3087
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1886.2385
Zero-point vibrational energy (Hartree): 0.226602
Internal energy at 0 K (Hartree): -426.632039
Internal energy at 298.15 K (Hartree): -426.620414
Enthalpy at 298.15 K (Hartree): -426.61947
Free energy at 298.15 K (Hartree): -426.669931
Heat capacity at 298.15 K (cal/mol K): 42.154
Atomization energy at 0 K (kcal/mol): -2240.9030374811
Atomization energy at 298.15 K (kcal/mol): -2255.8264565191
Atomization enthalpy at 298.15 K (kcal/mol): -2270.053340567
Atomization free energy at 298.15 K (kcal/mol): -2075.0568013441