Molecule SMILES: NC1C2NC=NC12C#N
Rotational constants A, B, C (GHz): 2.82403, 1.52987, 1.27158
Dipole moment mu (Debye): 5.9179
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 997.3632
Zero-point vibrational energy (Hartree): 0.114675
Internal energy at 0 K (Hartree): -412.98328
Internal energy at 298.15 K (Hartree): -412.975491
Enthalpy at 298.15 K (Hartree): -412.974547
Free energy at 298.15 K (Hartree): -413.015351
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1513.763806042
Atomization energy at 298.15 K (kcal/mol): -1522.207567146
Atomization enthalpy at 298.15 K (kcal/mol): -1530.504491144
Atomization free energy at 298.15 K (kcal/mol): -1410.399268544