Molecule SMILES: OC1(CC(C1)C#N)C#C
Rotational constants A, B, C (GHz): 3.56344, 0.97497, 0.87258
Dipole moment mu (Debye): 4.2605
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1308.5276
Zero-point vibrational energy (Hartree): 0.122477
Internal energy at 0 K (Hartree): -400.714365
Internal energy at 298.15 K (Hartree): -400.705525
Enthalpy at 298.15 K (Hartree): -400.704581
Free energy at 298.15 K (Hartree): -400.74801
Heat capacity at 298.15 K (cal/mol K): 33.057
Atomization energy at 0 K (kcal/mol): -1654.4965044901
Atomization energy at 298.15 K (kcal/mol): -1663.1705613971
Atomization enthalpy at 298.15 K (kcal/mol): -1672.0604814
Atomization free energy at 298.15 K (kcal/mol): -1546.1024823571