Molecule SMILES: C(C#CC#N)C#N
Rotational constants A, B, C (GHz): 12.41438, 1.01228, 0.9414
Dipole moment mu (Debye): 4.2101
Isotropic polarizability alpha (Bohr^3): 60.24
HOMO energy (Hartree): -0.3107
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1081.564
Zero-point vibrational energy (Hartree): 0.054932
Internal energy at 0 K (Hartree): -301.090914
Internal energy at 298.15 K (Hartree): -301.08422
Enthalpy at 298.15 K (Hartree): -301.083276
Free energy at 298.15 K (Hartree): -301.122066
Heat capacity at 298.15 K (cal/mol K): 22.041
Atomization energy at 0 K (kcal/mol): -1059.728414074
Atomization energy at 298.15 K (kcal/mol): -1063.527981069
Atomization enthalpy at 298.15 K (kcal/mol): -1068.268184055
Atomization free energy at 298.15 K (kcal/mol): -1001.399569997