Molecule SMILES: c1cnnc(n1)N=CN
Rotational constants A, B, C (GHz): 5.47866, 1.01443, 0.86048
Dipole moment mu (Debye): 2.7709
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1263.3309
Zero-point vibrational energy (Hartree): 0.102598
Internal energy at 0 K (Hartree): -429.067516
Internal energy at 298.15 K (Hartree): -429.059698
Enthalpy at 298.15 K (Hartree): -429.058754
Free energy at 298.15 K (Hartree): -429.100356
Heat capacity at 298.15 K (cal/mol K): 27.857
Atomization energy at 0 K (kcal/mol): -1418.018482822
Atomization energy at 298.15 K (kcal/mol): -1425.554865912
Atomization enthalpy at 298.15 K (kcal/mol): -1433.258793905
Atomization free energy at 298.15 K (kcal/mol): -1321.513873712