Molecule SMILES: N=C1NN=CC(=N)C=C1
Rotational constants A, B, C (GHz): 3.46256, 1.35492, 0.97385
Dipole moment mu (Debye): 2.0511
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1135.7384
Zero-point vibrational energy (Hartree): 0.115909
Internal energy at 0 K (Hartree): -412.976423
Internal energy at 298.15 K (Hartree): -412.969068
Enthalpy at 298.15 K (Hartree): -412.968124
Free energy at 298.15 K (Hartree): -413.008697
Heat capacity at 298.15 K (cal/mol K): 28.02
Atomization energy at 0 K (kcal/mol): -1509.460976829
Atomization energy at 298.15 K (kcal/mol): -1518.177076839
Atomization enthalpy at 298.15 K (kcal/mol): -1526.474000837
Atomization free energy at 298.15 K (kcal/mol): -1406.223823658