Molecule SMILES: N=C1NC(=O)N=CC=N1
Rotational constants A, B, C (GHz): 2.65365, 1.76541, 1.17183
Dipole moment mu (Debye): 3.8155
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.11
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 982.2217
Zero-point vibrational energy (Hartree): 0.091146
Internal energy at 0 K (Hartree): -448.954287
Internal energy at 298.15 K (Hartree): -448.947157
Enthalpy at 298.15 K (Hartree): -448.946213
Free energy at 298.15 K (Hartree): -448.986299
Heat capacity at 298.15 K (cal/mol K): 26.431
Atomization energy at 0 K (kcal/mol): -1359.237204756
Atomization energy at 298.15 K (kcal/mol): -1366.316761294
Atomization enthalpy at 298.15 K (kcal/mol): -1373.427693282
Atomization free energy at 298.15 K (kcal/mol): -1268.950582327