Molecule SMILES: CN1C(=N)CN=C1C#C
Rotational constants A, B, C (GHz): 3.24181, 1.37818, 0.97882
Dipole moment mu (Debye): 1.3388
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1154.691
Zero-point vibrational energy (Hartree): 0.124067
Internal energy at 0 K (Hartree): -396.921982
Internal energy at 298.15 K (Hartree): -396.913198
Enthalpy at 298.15 K (Hartree): -396.912254
Free energy at 298.15 K (Hartree): -396.956196
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1623.902930704
Atomization energy at 298.15 K (kcal/mol): -1632.611500606
Atomization enthalpy at 298.15 K (kcal/mol): -1641.501420609
Atomization free energy at 298.15 K (kcal/mol): -1515.505771026