Molecule SMILES: NC1=NNN=C(N)C1=N
Rotational constants A, B, C (GHz): 2.52302, 1.84862, 1.07056
Dipole moment mu (Debye): 1.4444
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.1827
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 1046.0456
Zero-point vibrational energy (Hartree): 0.115998
Internal energy at 0 K (Hartree): -446.300727
Internal energy at 298.15 K (Hartree): -446.292836
Enthalpy at 298.15 K (Hartree): -446.291891
Free energy at 298.15 K (Hartree): -446.332632
Heat capacity at 298.15 K (cal/mol K): 31.056
Atomization energy at 0 K (kcal/mol): -1415.413692963
Atomization energy at 298.15 K (kcal/mol): -1423.792193131
Atomization enthalpy at 298.15 K (kcal/mol): -1432.08848962
Atomization free energy at 298.15 K (kcal/mol): -1311.328775133