Molecule SMILES: C#CC(C#C)(C#N)N
Rotational constants A, B, C (GHz): 2.1396, 2.09591, 1.50199
Dipole moment mu (Debye): 4.3637
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 889.4559
Zero-point vibrational energy (Hartree): 0.080742
Internal energy at 0 K (Hartree): -340.294492
Internal energy at 298.15 K (Hartree): -340.285974
Enthalpy at 298.15 K (Hartree): -340.28503
Free energy at 298.15 K (Hartree): -340.327083
Heat capacity at 298.15 K (cal/mol K): 30.615
Atomization energy at 0 K (kcal/mol): -1283.284770414
Atomization energy at 298.15 K (kcal/mol): -1288.6060467341
Atomization enthalpy at 298.15 K (kcal/mol): -1295.124610226
Atomization free energy at 298.15 K (kcal/mol): -1203.360831611