Molecule SMILES: CN(CC#C)C(=N)C#N
Rotational constants A, B, C (GHz): 3.20713, 1.01395, 0.89067
Dipole moment mu (Debye): 2.8846
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1307.5668
Zero-point vibrational energy (Hartree): 0.122409
Internal energy at 0 K (Hartree): -396.897834
Internal energy at 298.15 K (Hartree): -396.887989
Enthalpy at 298.15 K (Hartree): -396.887044
Free energy at 298.15 K (Hartree): -396.933802
Heat capacity at 298.15 K (cal/mol K): 34.082
Atomization energy at 0 K (kcal/mol): -1608.749843372
Atomization energy at 298.15 K (kcal/mol): -1616.7926262251
Atomization enthalpy at 298.15 K (kcal/mol): -1625.681918719
Atomization free energy at 298.15 K (kcal/mol): -1501.4533344801