Molecule SMILES: CNC(C#C)(C#C)C#N
Rotational constants A, B, C (GHz): 1.69341, 1.49486, 1.31616
Dipole moment mu (Debye): 4.1372
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1123.349
Zero-point vibrational energy (Hartree): 0.108872
Internal energy at 0 K (Hartree): -379.575737
Internal energy at 298.15 K (Hartree): -379.565885
Enthalpy at 298.15 K (Hartree): -379.56494
Free energy at 298.15 K (Hartree): -379.610171
Heat capacity at 298.15 K (cal/mol K): 35.341
Atomization energy at 0 K (kcal/mol): -1555.577868257
Atomization energy at 298.15 K (kcal/mol): -1562.728333312
Atomization enthalpy at 298.15 K (kcal/mol): -1571.024629801
Atomization free energy at 298.15 K (kcal/mol): -1454.312348364