Molecule SMILES: CN=c1cn[nH]nc1N
Rotational constants A, B, C (GHz): 2.67605, 1.58831, 1.00327
Dipole moment mu (Debye): 1.0389
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.1596
Electronic spatial extent r2 (Bohr^2): 1131.637
Zero-point vibrational energy (Hartree): 0.126146
Internal energy at 0 K (Hartree): -430.2354
Internal energy at 298.15 K (Hartree): -430.22703
Enthalpy at 298.15 K (Hartree): -430.226086
Free energy at 298.15 K (Hartree): -430.268225
Heat capacity at 298.15 K (cal/mol K): 31.21
Atomization energy at 0 K (kcal/mol): -1523.024583864
Atomization energy at 298.15 K (kcal/mol): -1531.991687474
Atomization enthalpy at 298.15 K (kcal/mol): -1540.881607477
Atomization free energy at 298.15 K (kcal/mol): -1413.139600347