Molecule SMILES: C1C(=CC(=O)N1)C(=O)N
Rotational constants A, B, C (GHz): 4.10321, 1.04345, 0.8368
Dipole moment mu (Debye): 6.2918
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1277.0443
Zero-point vibrational energy (Hartree): 0.113379
Internal energy at 0 K (Hartree): -454.024903
Internal energy at 298.15 K (Hartree): -454.01639
Enthalpy at 298.15 K (Hartree): -454.015446
Free energy at 298.15 K (Hartree): -454.058738
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1564.081870225
Atomization energy at 298.15 K (kcal/mol): -1572.0713148131
Atomization enthalpy at 298.15 K (kcal/mol): -1580.368238811
Atomization free energy at 298.15 K (kcal/mol): -1461.9284250971