Molecule SMILES: NC(=O)N1C=CNC1=N
Rotational constants A, B, C (GHz): 2.90303, 1.64738, 1.05098
Dipole moment mu (Debye): 4.2574
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1055.5494
Zero-point vibrational energy (Hartree): 0.114407
Internal energy at 0 K (Hartree): -450.200263
Internal energy at 298.15 K (Hartree): -450.19225
Enthalpy at 298.15 K (Hartree): -450.191306
Free energy at 298.15 K (Hartree): -450.232819
Heat capacity at 298.15 K (cal/mol K): 30.437
Atomization energy at 0 K (kcal/mol): -1513.246738626
Atomization energy at 298.15 K (kcal/mol): -1521.549310205
Atomization enthalpy at 298.15 K (kcal/mol): -1529.846234203
Atomization free energy at 298.15 K (kcal/mol): -1409.930519321