Molecule SMILES: NC1=CN=CC(=N)N=C1
Rotational constants A, B, C (GHz): 3.20085, 1.43495, 1.0867
Dipole moment mu (Debye): 4.3449
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1481
Electronic spatial extent r2 (Bohr^2): 1078.5555
Zero-point vibrational energy (Hartree): 0.114639
Internal energy at 0 K (Hartree): -412.994291
Internal energy at 298.15 K (Hartree): -412.986692
Enthalpy at 298.15 K (Hartree): -412.985748
Free energy at 298.15 K (Hartree): -413.026353
Heat capacity at 298.15 K (cal/mol K): 29.182
Atomization energy at 0 K (kcal/mol): -1520.673307641
Atomization energy at 298.15 K (kcal/mol): -1529.236295455
Atomization enthalpy at 298.15 K (kcal/mol): -1537.533219453
Atomization free energy at 298.15 K (kcal/mol): -1417.303122562