Molecule SMILES: NC(C#N)C#CCC#C
Rotational constants A, B, C (GHz): 3.83351, 0.63241, 0.58931
Dipole moment mu (Debye): 2.5874
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1836.7963
Zero-point vibrational energy (Hartree): 0.11047
Internal energy at 0 K (Hartree): -379.600027
Internal energy at 298.15 K (Hartree): -379.590051
Enthalpy at 298.15 K (Hartree): -379.589107
Free energy at 298.15 K (Hartree): -379.637243
Heat capacity at 298.15 K (cal/mol K): 34.327
Atomization energy at 0 K (kcal/mol): -1570.820061867
Atomization energy at 298.15 K (kcal/mol): -1577.892715806
Atomization enthalpy at 298.15 K (kcal/mol): -1586.189639804
Atomization free energy at 298.15 K (kcal/mol): -1471.300272012