Molecule SMILES: O=CC1CC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.24715, 1.26852, 0.97939
Dipole moment mu (Debye): 3.7162
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1198.389
Zero-point vibrational energy (Hartree): 0.098088
Internal energy at 0 K (Hartree): -399.516864
Internal energy at 298.15 K (Hartree): -399.508068
Enthalpy at 298.15 K (Hartree): -399.507124
Free energy at 298.15 K (Hartree): -399.550713
Heat capacity at 298.15 K (cal/mol K): 31.456
Atomization energy at 0 K (kcal/mol): -1530.9054693951
Atomization energy at 298.15 K (kcal/mol): -1537.83003121
Atomization enthalpy at 298.15 K (kcal/mol): -1545.533959203
Atomization free energy at 298.15 K (kcal/mol): -1436.0104208701