Molecule SMILES: CC1(O)CC(C)(O)C1=O
Rotational constants A, B, C (GHz): 2.3636, 1.3537, 1.25818
Dipole moment mu (Debye): 0.8805
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1134.5912
Zero-point vibrational energy (Hartree): 0.154994
Internal energy at 0 K (Hartree): -460.170182
Internal energy at 298.15 K (Hartree): -460.159969
Enthalpy at 298.15 K (Hartree): -460.159025
Free energy at 298.15 K (Hartree): -460.204753
Heat capacity at 298.15 K (cal/mol K): 37.629
Atomization energy at 0 K (kcal/mol): -1815.4356202471
Atomization energy at 298.15 K (kcal/mol): -1825.9131380201
Atomization enthalpy at 298.15 K (kcal/mol): -1836.582046038
Atomization free energy at 298.15 K (kcal/mol): -1687.3622883651