Molecule SMILES: CNC=Nc1nc[nH]n1
Rotational constants A, B, C (GHz): 6.34873, 0.82379, 0.74088
Dipole moment mu (Debye): 2.9162
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1485.8556
Zero-point vibrational energy (Hartree): 0.126548
Internal energy at 0 K (Hartree): -430.276272
Internal energy at 298.15 K (Hartree): -430.267656
Enthalpy at 298.15 K (Hartree): -430.266712
Free energy at 298.15 K (Hartree): -430.310593
Heat capacity at 298.15 K (cal/mol K): 29.942
Atomization energy at 0 K (kcal/mol): -1548.672131712
Atomization energy at 298.15 K (kcal/mol): -1557.484868108
Atomization enthalpy at 298.15 K (kcal/mol): -1566.374788111
Atomization free energy at 298.15 K (kcal/mol): -1439.725901659