Molecule SMILES: OCC1CC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.13377, 1.3146, 1.09478
Dipole moment mu (Debye): 3.9934
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1174.8805
Zero-point vibrational energy (Hartree): 0.12241
Internal energy at 0 K (Hartree): -400.706461
Internal energy at 298.15 K (Hartree): -400.697273
Enthalpy at 298.15 K (Hartree): -400.696329
Free energy at 298.15 K (Hartree): -400.74056
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -1649.5366733541
Atomization energy at 298.15 K (kcal/mol): -1657.992357129
Atomization enthalpy at 298.15 K (kcal/mol): -1666.882277132
Atomization free energy at 298.15 K (kcal/mol): -1541.427540307