Molecule SMILES: CC1(CN1)C(C#C)C#N
Rotational constants A, B, C (GHz): 1.9864, 1.50074, 1.09217
Dipole moment mu (Debye): 3.5294
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1166.7707
Zero-point vibrational energy (Hartree): 0.133963
Internal energy at 0 K (Hartree): -380.820053
Internal energy at 298.15 K (Hartree): -380.810661
Enthalpy at 298.15 K (Hartree): -380.809717
Free energy at 298.15 K (Hartree): -380.854397
Heat capacity at 298.15 K (cal/mol K): 34.317
Atomization energy at 0 K (kcal/mol): -1708.545737187
Atomization energy at 298.15 K (kcal/mol): -1717.76196187
Atomization enthalpy at 298.15 K (kcal/mol): -1727.244877878
Atomization free energy at 298.15 K (kcal/mol): -1593.852779712