Molecule SMILES: CN1C=C(N)C(=N)C=N1
Rotational constants A, B, C (GHz): 3.2334, 1.3896, 0.97863
Dipole moment mu (Debye): 3.6446
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.1784
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1175.0979
Zero-point vibrational energy (Hartree): 0.138099
Internal energy at 0 K (Hartree): -414.198714
Internal energy at 298.15 K (Hartree): -414.190311
Enthalpy at 298.15 K (Hartree): -414.189367
Free energy at 298.15 K (Hartree): -414.232159
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1648.607960034
Atomization energy at 298.15 K (kcal/mol): -1658.4435361
Atomization enthalpy at 298.15 K (kcal/mol): -1667.926452108
Atomization free energy at 298.15 K (kcal/mol): -1532.73465813