Molecule SMILES: CN=C(C#N)NC=N
Rotational constants A, B, C (GHz): 3.52113, 1.29345, 0.95152
Dipole moment mu (Debye): 2.4437
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1155.9154
Zero-point vibrational energy (Hartree): 0.106864
Internal energy at 0 K (Hartree): -374.91697
Internal energy at 298.15 K (Hartree): -374.908363
Enthalpy at 298.15 K (Hartree): -374.907419
Free energy at 298.15 K (Hartree): -374.950549
Heat capacity at 298.15 K (cal/mol K): 29.153
Atomization energy at 0 K (kcal/mol): -1376.0017352
Atomization energy at 298.15 K (kcal/mol): -1383.043013689
Atomization enthalpy at 298.15 K (kcal/mol): -1390.747569191
Atomization free energy at 298.15 K (kcal/mol): -1282.710599679