Molecule SMILES: CNc1nc(no1)N
Rotational constants A, B, C (GHz): 7.14499, 1.33563, 1.13647
Dipole moment mu (Debye): 2.9499
Isotropic polarizability alpha (Bohr^3): 61.22
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1006.971
Zero-point vibrational energy (Hartree): 0.108747
Internal energy at 0 K (Hartree): -412.049408
Internal energy at 298.15 K (Hartree): -412.041701
Enthalpy at 298.15 K (Hartree): -412.040757
Free energy at 298.15 K (Hartree): -412.0815
Heat capacity at 298.15 K (cal/mol K): 27.571
Atomization energy at 0 K (kcal/mol): -1322.431919379
Atomization energy at 298.15 K (kcal/mol): -1330.037328459
Atomization enthalpy at 298.15 K (kcal/mol): -1337.741883961
Atomization free energy at 298.15 K (kcal/mol): -1227.951654303