Molecule SMILES: NC1=NC(C#N)C2NC12
Rotational constants A, B, C (GHz): 3.24541, 1.36075, 1.09665
Dipole moment mu (Debye): 6.7713
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1076.6535
Zero-point vibrational energy (Hartree): 0.115212
Internal energy at 0 K (Hartree): -412.983469
Internal energy at 298.15 K (Hartree): -412.975971
Enthalpy at 298.15 K (Hartree): -412.975027
Free energy at 298.15 K (Hartree): -413.015458
Heat capacity at 298.15 K (cal/mol K): 28.824
Atomization energy at 0 K (kcal/mol): -1513.882405243
Atomization energy at 298.15 K (kcal/mol): -1522.508771466
Atomization enthalpy at 298.15 K (kcal/mol): -1530.805695464
Atomization free energy at 298.15 K (kcal/mol): -1410.466412007