Molecule SMILES: c1c[nH]c(=O)c(=O)nc1
Rotational constants A, B, C (GHz): 2.51645, 1.85602, 1.23202
Dipole moment mu (Debye): 6.4972
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 960.4736
Zero-point vibrational energy (Hartree): 0.091024
Internal energy at 0 K (Hartree): -452.797827
Internal energy at 298.15 K (Hartree): -452.790677
Enthalpy at 298.15 K (Hartree): -452.789733
Free energy at 298.15 K (Hartree): -452.829733
Heat capacity at 298.15 K (cal/mol K): 26.359
Atomization energy at 0 K (kcal/mol): -1421.932256455
Atomization energy at 298.15 K (kcal/mol): -1428.9998903221
Atomization enthalpy at 298.15 K (kcal/mol): -1436.11082231
Atomization free energy at 298.15 K (kcal/mol): -1331.939308238