Molecule SMILES: CNCc1nc([nH]n1)N
Rotational constants A, B, C (GHz): 4.76709, 0.90044, 0.83272
Dipole moment mu (Debye): 4.3117
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1412.6285
Zero-point vibrational energy (Hartree): 0.15022
Internal energy at 0 K (Hartree): -431.463559
Internal energy at 298.15 K (Hartree): -431.454486
Enthalpy at 298.15 K (Hartree): -431.453542
Free energy at 298.15 K (Hartree): -431.497923
Heat capacity at 298.15 K (cal/mol K): 32.953
Atomization energy at 0 K (kcal/mol): -1665.853789881
Atomization energy at 298.15 K (kcal/mol): -1676.156860152
Atomization enthalpy at 298.15 K (kcal/mol): -1686.232772165
Atomization free energy at 298.15 K (kcal/mol): -1543.563580943