Molecule SMILES: CNc1c[nH]cn1
Rotational constants A, B, C (GHz): 7.54213, 2.00977, 1.61323
Dipole moment mu (Debye): 2.7506
Isotropic polarizability alpha (Bohr^3): 59.78
HOMO energy (Hartree): -0.1787
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 747.0292
Zero-point vibrational energy (Hartree): 0.115965
Internal energy at 0 K (Hartree): -320.78699
Internal energy at 298.15 K (Hartree): -320.780414
Enthalpy at 298.15 K (Hartree): -320.77947
Free energy at 298.15 K (Hartree): -320.817365
Heat capacity at 298.15 K (cal/mol K): 24.132
Atomization energy at 0 K (kcal/mol): -1346.890337672
Atomization energy at 298.15 K (kcal/mol): -1355.20608694
Atomization enthalpy at 298.15 K (kcal/mol): -1362.911269951
Atomization free energy at 298.15 K (kcal/mol): -1254.338407753