Molecule SMILES: CNC(C#C)C#CC#N
Rotational constants A, B, C (GHz): 3.21407, 0.74657, 0.62308
Dipole moment mu (Debye): 5.3296
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1706.3371
Zero-point vibrational energy (Hartree): 0.110702
Internal energy at 0 K (Hartree): -379.599128
Internal energy at 298.15 K (Hartree): -379.589435
Enthalpy at 298.15 K (Hartree): -379.588491
Free energy at 298.15 K (Hartree): -379.634439
Heat capacity at 298.15 K (cal/mol K): 33.71
Atomization energy at 0 K (kcal/mol): -1570.255931276
Atomization energy at 298.15 K (kcal/mol): -1577.506170262
Atomization enthalpy at 298.15 K (kcal/mol): -1585.80309426
Atomization free energy at 298.15 K (kcal/mol): -1469.540736776