Molecule SMILES: CNc1c(n[nH]n1)NC
Rotational constants A, B, C (GHz): 2.82055, 1.26188, 0.88388
Dipole moment mu (Debye): 1.4142
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1311.5433
Zero-point vibrational energy (Hartree): 0.149246
Internal energy at 0 K (Hartree): -431.437887
Internal energy at 298.15 K (Hartree): -431.428238
Enthalpy at 298.15 K (Hartree): -431.427294
Free energy at 298.15 K (Hartree): -431.473163
Heat capacity at 298.15 K (cal/mol K): 33.428
Atomization energy at 0 K (kcal/mol): -1649.744378833
Atomization energy at 298.15 K (kcal/mol): -1659.68600392
Atomization enthalpy at 298.15 K (kcal/mol): -1669.761915933
Atomization free energy at 298.15 K (kcal/mol): -1528.026458103