Molecule SMILES: C(C#CC#N)NCC#N
Rotational constants A, B, C (GHz): 6.70026, 0.47756, 0.44869
Dipole moment mu (Debye): 4.8858
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 2206.5275
Zero-point vibrational energy (Hartree): 0.100487
Internal energy at 0 K (Hartree): -395.706693
Internal energy at 298.15 K (Hartree): -395.697415
Enthalpy at 298.15 K (Hartree): -395.696471
Free energy at 298.15 K (Hartree): -395.742351
Heat capacity at 298.15 K (cal/mol K): 30.973
Atomization energy at 0 K (kcal/mol): -1489.149765517
Atomization energy at 298.15 K (kcal/mol): -1495.771240485
Atomization enthalpy at 298.15 K (kcal/mol): -1503.475168478
Atomization free energy at 298.15 K (kcal/mol): -1395.029690607