Molecule SMILES: C1C=CC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 3.19353, 2.34795, 1.36442
Dipole moment mu (Debye): 6.6651
Isotropic polarizability alpha (Bohr^3): 62.97
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 831.5248
Zero-point vibrational energy (Hartree): 0.097095
Internal energy at 0 K (Hartree): -398.652866
Internal energy at 298.15 K (Hartree): -398.646175
Enthalpy at 298.15 K (Hartree): -398.645231
Free energy at 298.15 K (Hartree): -398.684094
Heat capacity at 298.15 K (cal/mol K): 24.505
Atomization energy at 0 K (kcal/mol): -1383.420146598
Atomization energy at 298.15 K (kcal/mol): -1390.7758070961
Atomization enthalpy at 298.15 K (kcal/mol): -1397.887366593
Atomization free energy at 298.15 K (kcal/mol): -1295.751491717