Molecule SMILES: CN=CN(CC#C)C=N
Rotational constants A, B, C (GHz): 1.83619, 1.2116, 0.77589
Dipole moment mu (Debye): 1.5847
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1479.9764
Zero-point vibrational energy (Hartree): 0.145624
Internal energy at 0 K (Hartree): -398.092915
Internal energy at 298.15 K (Hartree): -398.08279
Enthalpy at 298.15 K (Hartree): -398.081846
Free energy at 298.15 K (Hartree): -398.129176
Heat capacity at 298.15 K (cal/mol K): 35.363
Atomization energy at 0 K (kcal/mol): -1730.822306687
Atomization energy at 298.15 K (kcal/mol): -1740.466492508
Atomization enthalpy at 298.15 K (kcal/mol): -1750.542404521
Atomization free energy at 298.15 K (kcal/mol): -1610.33869616