Molecule SMILES: CC(O)CC(O)C(C)C
Rotational constants A, B, C (GHz): 3.08008, 0.79554, 0.73549
Dipole moment mu (Debye): 2.5858
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1712.6935
Zero-point vibrational energy (Hartree): 0.226354
Internal energy at 0 K (Hartree): -426.640341
Internal energy at 298.15 K (Hartree): -426.628903
Enthalpy at 298.15 K (Hartree): -426.627959
Free energy at 298.15 K (Hartree): -426.67683
Heat capacity at 298.15 K (cal/mol K): 42.558
Atomization energy at 0 K (kcal/mol): -2246.112617199
Atomization energy at 298.15 K (kcal/mol): -2261.1533804201
Atomization enthalpy at 298.15 K (kcal/mol): -2275.380264468
Atomization free energy at 298.15 K (kcal/mol): -2079.3859859351