Molecule SMILES: CN=C1NC(C#N)C1N
Rotational constants A, B, C (GHz): 3.18099, 1.06602, 0.89893
Dipole moment mu (Debye): 3.6843
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1309.7575
Zero-point vibrational energy (Hartree): 0.135609
Internal energy at 0 K (Hartree): -414.176551
Internal energy at 298.15 K (Hartree): -414.166839
Enthalpy at 298.15 K (Hartree): -414.165895
Free energy at 298.15 K (Hartree): -414.211742
Heat capacity at 298.15 K (cal/mol K): 33.842
Atomization energy at 0 K (kcal/mol): -1634.700478067
Atomization energy at 298.15 K (kcal/mol): -1643.714644852
Atomization enthalpy at 298.15 K (kcal/mol): -1653.19756086
Atomization free energy at 298.15 K (kcal/mol): -1519.922806877