Molecule SMILES: C(=N)Nc1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.22742, 1.40886, 1.01641
Dipole moment mu (Debye): 2.3524
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1103.3709
Zero-point vibrational energy (Hartree): 0.11634
Internal energy at 0 K (Hartree): -446.313484
Internal energy at 298.15 K (Hartree): -446.305578
Enthalpy at 298.15 K (Hartree): -446.304634
Free energy at 298.15 K (Hartree): -446.345941
Heat capacity at 298.15 K (cal/mol K): 29.735
Atomization energy at 0 K (kcal/mol): -1423.418825276
Atomization energy at 298.15 K (kcal/mol): -1431.787912809
Atomization enthalpy at 298.15 K (kcal/mol): -1440.084836807
Atomization free energy at 298.15 K (kcal/mol): -1319.680292414