Molecule SMILES: CC(=O)c1c[nH]c(=O)o1
Rotational constants A, B, C (GHz): 4.2116, 1.1053, 0.88034
Dipole moment mu (Debye): 6.724
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1229.8517
Zero-point vibrational energy (Hartree): 0.100223
Internal energy at 0 K (Hartree): -473.898454
Internal energy at 298.15 K (Hartree): -473.890237
Enthalpy at 298.15 K (Hartree): -473.889292
Free energy at 298.15 K (Hartree): -473.932183
Heat capacity at 298.15 K (cal/mol K): 29.07
Atomization energy at 0 K (kcal/mol): -1497.0049231791
Atomization energy at 298.15 K (kcal/mol): -1504.2915576871
Atomization enthalpy at 298.15 K (kcal/mol): -1511.9948581711
Atomization free energy at 298.15 K (kcal/mol): -1401.5225262301