Molecule SMILES: CC(C)CCC(O)CO
Rotational constants A, B, C (GHz): 4.00072, 0.56865, 0.55585
Dipole moment mu (Debye): 2.4126
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 2123.3083
Zero-point vibrational energy (Hartree): 0.226588
Internal energy at 0 K (Hartree): -426.633358
Internal energy at 298.15 K (Hartree): -426.6218
Enthalpy at 298.15 K (Hartree): -426.620856
Free energy at 298.15 K (Hartree): -426.670886
Heat capacity at 298.15 K (cal/mol K): 42.084
Atomization energy at 0 K (kcal/mol): -2241.7307218521
Atomization energy at 298.15 K (kcal/mol): -2256.6961839931
Atomization enthalpy at 298.15 K (kcal/mol): -2270.923068041
Atomization free energy at 298.15 K (kcal/mol): -2075.6560724391