Molecule SMILES: CC(CO)CO
Rotational constants A, B, C (GHz): 7.1409, 1.93367, 1.65547
Dipole moment mu (Debye): 2.6348
Isotropic polarizability alpha (Bohr^3): 53.08
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 743.5937
Zero-point vibrational energy (Hartree): 0.141197
Internal energy at 0 K (Hartree): -308.75909
Internal energy at 298.15 K (Hartree): -308.751086
Enthalpy at 298.15 K (Hartree): -308.750141
Free energy at 298.15 K (Hartree): -308.790858
Heat capacity at 298.15 K (cal/mol K): 27.566
Atomization energy at 0 K (kcal/mol): -1405.691696026
Atomization energy at 298.15 K (kcal/mol): -1414.88846793
Atomization enthalpy at 298.15 K (kcal/mol): -1423.779642951
Atomization free energy at 298.15 K (kcal/mol): -1303.496835304