Molecule SMILES: C1C(=O)C(=O)C(=N1)N
Rotational constants A, B, C (GHz): 3.55158, 2.09466, 1.32886
Dipole moment mu (Debye): 3.1857
Isotropic polarizability alpha (Bohr^3): 58.01
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.1135
HOMO-LUMO gap (Hartree): 0.1182
Electronic spatial extent r2 (Bohr^2): 836.1417
Zero-point vibrational energy (Hartree): 0.084029
Internal energy at 0 K (Hartree): -414.695268
Internal energy at 298.15 K (Hartree): -414.688138
Enthalpy at 298.15 K (Hartree): -414.687194
Free energy at 298.15 K (Hartree): -414.726669
Heat capacity at 298.15 K (cal/mol K): 25.763
Atomization energy at 0 K (kcal/mol): -1261.423611872
Atomization energy at 298.15 K (kcal/mol): -1267.614615666
Atomization enthalpy at 298.15 K (kcal/mol): -1274.133179158
Atomization free energy at 298.15 K (kcal/mol): -1180.240890015