Molecule SMILES: NC(C#C)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.17688, 1.40852, 0.88645
Dipole moment mu (Debye): 4.05
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1243.1827
Zero-point vibrational energy (Hartree): 0.109661
Internal energy at 0 K (Hartree): -379.594091
Internal energy at 298.15 K (Hartree): -379.584243
Enthalpy at 298.15 K (Hartree): -379.583299
Free energy at 298.15 K (Hartree): -379.629025
Heat capacity at 298.15 K (cal/mol K): 35.113
Atomization energy at 0 K (kcal/mol): -1567.095168443
Atomization energy at 298.15 K (kcal/mol): -1574.2481435341
Atomization enthalpy at 298.15 K (kcal/mol): -1582.545067532
Atomization free energy at 298.15 K (kcal/mol): -1466.14340305