Molecule SMILES: CNC(C#C)C(N)C#N
Rotational constants A, B, C (GHz): 2.14821, 1.1759, 0.93497
Dipole moment mu (Debye): 3.372
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1320.7835
Zero-point vibrational energy (Hartree): 0.146591
Internal energy at 0 K (Hartree): -398.082079
Internal energy at 298.15 K (Hartree): -398.071746
Enthalpy at 298.15 K (Hartree): -398.070801
Free energy at 298.15 K (Hartree): -398.117718
Heat capacity at 298.15 K (cal/mol K): 36.649
Atomization energy at 0 K (kcal/mol): -1724.0226191631
Atomization energy at 298.15 K (kcal/mol): -1733.5362831121
Atomization enthalpy at 298.15 K (kcal/mol): -1743.611567616
Atomization free energy at 298.15 K (kcal/mol): -1603.1486980381