Molecule SMILES: C#CC(CN)(C#C)C#N
Rotational constants A, B, C (GHz): 1.68857, 1.4754, 1.28809
Dipole moment mu (Debye): 3.9759
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1129.9976
Zero-point vibrational energy (Hartree): 0.109313
Internal energy at 0 K (Hartree): -379.585916
Internal energy at 298.15 K (Hartree): -379.575956
Enthalpy at 298.15 K (Hartree): -379.575011
Free energy at 298.15 K (Hartree): -379.620472
Heat capacity at 298.15 K (cal/mol K): 35.689
Atomization energy at 0 K (kcal/mol): -1561.965282368
Atomization energy at 298.15 K (kcal/mol): -1569.0479764511
Atomization enthalpy at 298.15 K (kcal/mol): -1577.34427294
Atomization free energy at 298.15 K (kcal/mol): -1460.776318573