Molecule SMILES: CNC1=CC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.58789, 1.21426, 0.91547
Dipole moment mu (Debye): 1.8529
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1226.562
Zero-point vibrational energy (Hartree): 0.125678
Internal energy at 0 K (Hartree): -434.124536
Internal energy at 298.15 K (Hartree): -434.115869
Enthalpy at 298.15 K (Hartree): -434.114925
Free energy at 298.15 K (Hartree): -434.158365
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -1614.331535927
Atomization energy at 298.15 K (kcal/mol): -1623.112896873
Atomization enthalpy at 298.15 K (kcal/mol): -1632.002816876
Atomization free energy at 298.15 K (kcal/mol): -1505.436761612