Molecule SMILES: CNC(C#C)C#N
Rotational constants A, B, C (GHz): 3.27325, 2.28069, 1.41652
Dipole moment mu (Debye): 4.2783
Isotropic polarizability alpha (Bohr^3): 59.99
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 823.8423
Zero-point vibrational energy (Hartree): 0.100469
Internal energy at 0 K (Hartree): -303.453218
Internal energy at 298.15 K (Hartree): -303.445456
Enthalpy at 298.15 K (Hartree): -303.444512
Free energy at 298.15 K (Hartree): -303.48515
Heat capacity at 298.15 K (cal/mol K): 26.903
Atomization energy at 0 K (kcal/mol): -1286.392194982
Atomization energy at 298.15 K (kcal/mol): -1293.075793341
Atomization enthalpy at 298.15 K (kcal/mol): -1300.187980347
Atomization free energy at 298.15 K (kcal/mol): -1201.810884381