Molecule SMILES: NC(C#C)C#CC#N
Rotational constants A, B, C (GHz): 4.61834, 0.93541, 0.80227
Dipole moment mu (Debye): 5.3708
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1315.0369
Zero-point vibrational energy (Hartree): 0.082709
Internal energy at 0 K (Hartree): -340.31723
Internal energy at 298.15 K (Hartree): -340.308903
Enthalpy at 298.15 K (Hartree): -340.307959
Free energy at 298.15 K (Hartree): -340.350451
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1297.553070056
Atomization energy at 298.15 K (kcal/mol): -1302.994200595
Atomization enthalpy at 298.15 K (kcal/mol): -1309.512764087
Atomization free energy at 298.15 K (kcal/mol): -1218.024461923