Molecule SMILES: CC1=C(N)C(=N)N=NN1
Rotational constants A, B, C (GHz): 2.38356, 1.87449, 1.05719
Dipole moment mu (Debye): 5.5205
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1081.0669
Zero-point vibrational energy (Hartree): 0.125858
Internal energy at 0 K (Hartree): -430.235221
Internal energy at 298.15 K (Hartree): -430.226883
Enthalpy at 298.15 K (Hartree): -430.225939
Free energy at 298.15 K (Hartree): -430.268009
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1522.912259753
Atomization energy at 298.15 K (kcal/mol): -1531.899443651
Atomization enthalpy at 298.15 K (kcal/mol): -1540.789363654
Atomization free energy at 298.15 K (kcal/mol): -1413.004058403