Molecule SMILES: NC1=C(N=NN1)C1CN1
Rotational constants A, B, C (GHz): 3.12248, 1.31592, 0.99416
Dipole moment mu (Debye): 4.992
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1159.0875
Zero-point vibrational energy (Hartree): 0.127076
Internal energy at 0 K (Hartree): -430.212648
Internal energy at 298.15 K (Hartree): -430.204556
Enthalpy at 298.15 K (Hartree): -430.203612
Free energy at 298.15 K (Hartree): -430.246063
Heat capacity at 298.15 K (cal/mol K): 29.561
Atomization energy at 0 K (kcal/mol): -1508.747499096
Atomization energy at 298.15 K (kcal/mol): -1517.889050208
Atomization enthalpy at 298.15 K (kcal/mol): -1526.778970211
Atomization free energy at 298.15 K (kcal/mol): -1399.232745889