Molecule SMILES: CN=c1ncnncn1
Rotational constants A, B, C (GHz): 3.28926, 1.48622, 1.20586
Dipole moment mu (Debye): 2.0838
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.1252
HOMO-LUMO gap (Hartree): 0.117
Electronic spatial extent r2 (Bohr^2): 1016.8891
Zero-point vibrational energy (Hartree): 0.10064
Internal energy at 0 K (Hartree): -428.986318
Internal energy at 298.15 K (Hartree): -428.978596
Enthalpy at 298.15 K (Hartree): -428.977652
Free energy at 298.15 K (Hartree): -429.018805
Heat capacity at 298.15 K (cal/mol K): 27.759
Atomization energy at 0 K (kcal/mol): -1367.06600704
Atomization energy at 298.15 K (kcal/mol): -1374.662630994
Atomization enthalpy at 298.15 K (kcal/mol): -1382.366558987
Atomization free energy at 298.15 K (kcal/mol): -1270.339887253