Molecule SMILES: N1C=CN=CN=CN=C1
Rotational constants A, B, C (GHz): 2.29261, 2.15011, 1.30213
Dipole moment mu (Debye): 3.5161
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 946.5642
Zero-point vibrational energy (Hartree): 0.115651
Internal energy at 0 K (Hartree): -412.994181
Internal energy at 298.15 K (Hartree): -412.986872
Enthalpy at 298.15 K (Hartree): -412.985928
Free energy at 298.15 K (Hartree): -413.025857
Heat capacity at 298.15 K (cal/mol K): 27.576
Atomization energy at 0 K (kcal/mol): -1520.604281651
Atomization energy at 298.15 K (kcal/mol): -1529.349247075
Atomization enthalpy at 298.15 K (kcal/mol): -1537.646171073
Atomization free energy at 298.15 K (kcal/mol): -1416.991878098