Molecule SMILES: CCC(C(C)O)C(C)O
Rotational constants A, B, C (GHz): 1.71515, 1.28981, 1.02232
Dipole moment mu (Debye): 0.3634
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1398.6319
Zero-point vibrational energy (Hartree): 0.22588
Internal energy at 0 K (Hartree): -426.628648
Internal energy at 298.15 K (Hartree): -426.61688
Enthalpy at 298.15 K (Hartree): -426.615936
Free energy at 298.15 K (Hartree): -426.665465
Heat capacity at 298.15 K (cal/mol K): 43.391
Atomization energy at 0 K (kcal/mol): -2238.7751544621
Atomization energy at 298.15 K (kcal/mol): -2253.6088397131
Atomization enthalpy at 298.15 K (kcal/mol): -2267.835723761
Atomization free energy at 298.15 K (kcal/mol): -2072.25434615