Molecule SMILES: NC1=CC(=N)NC1=O
Rotational constants A, B, C (GHz): 4.0542, 1.85851, 1.27495
Dipole moment mu (Debye): 1.5197
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 876.6872
Zero-point vibrational energy (Hartree): 0.09753
Internal energy at 0 K (Hartree): -394.846577
Internal energy at 298.15 K (Hartree): -394.839518
Enthalpy at 298.15 K (Hartree): -394.838574
Free energy at 298.15 K (Hartree): -394.87759
Heat capacity at 298.15 K (cal/mol K): 26.793
Atomization energy at 0 K (kcal/mol): -1344.100432658
Atomization energy at 298.15 K (kcal/mol): -1351.224542335
Atomization enthalpy at 298.15 K (kcal/mol): -1358.336101832
Atomization free energy at 298.15 K (kcal/mol): -1255.936673176