Molecule SMILES: C1CC(=O)C(=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.19838, 1.78581, 1.04991
Dipole moment mu (Debye): 5.3191
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.1166
HOMO-LUMO gap (Hartree): 0.125
Electronic spatial extent r2 (Bohr^2): 1082.9805
Zero-point vibrational energy (Hartree): 0.111745
Internal energy at 0 K (Hartree): -457.804183
Internal energy at 298.15 K (Hartree): -457.796132
Enthalpy at 298.15 K (Hartree): -457.795188
Free energy at 298.15 K (Hartree): -457.837766
Heat capacity at 298.15 K (cal/mol K): 29.097
Atomization energy at 0 K (kcal/mol): -1586.4531935841
Atomization energy at 298.15 K (kcal/mol): -1594.7331748391
Atomization enthalpy at 298.15 K (kcal/mol): -1603.030098837
Atomization free energy at 298.15 K (kcal/mol): -1484.5018063541