Molecule SMILES: CC(O)CC(C)CO
Rotational constants A, B, C (GHz): 3.28011, 0.99307, 0.91817
Dipole moment mu (Debye): 2.0022
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1384.1454
Zero-point vibrational energy (Hartree): 0.197686
Internal energy at 0 K (Hartree): -387.342606
Internal energy at 298.15 K (Hartree): -387.332121
Enthalpy at 298.15 K (Hartree): -387.331177
Free energy at 298.15 K (Hartree): -387.37835
Heat capacity at 298.15 K (cal/mol K): 37.856
Atomization energy at 0 K (kcal/mol): -1963.471895946
Atomization energy at 298.15 K (kcal/mol): -1976.444389503
Atomization enthalpy at 298.15 K (kcal/mol): -1988.892913045
Atomization free energy at 298.15 K (kcal/mol): -1818.775850654