Molecule SMILES: C#CC1CCC(O1)C#N
Rotational constants A, B, C (GHz): 4.51787, 1.01208, 0.95138
Dipole moment mu (Debye): 4.2018
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1225.75
Zero-point vibrational energy (Hartree): 0.124064
Internal energy at 0 K (Hartree): -400.727875
Internal energy at 298.15 K (Hartree): -400.719495
Enthalpy at 298.15 K (Hartree): -400.718551
Free energy at 298.15 K (Hartree): -400.761631
Heat capacity at 298.15 K (cal/mol K): 30.692
Atomization energy at 0 K (kcal/mol): -1662.97415108
Atomization energy at 298.15 K (kcal/mol): -1671.9368621271
Atomization enthalpy at 298.15 K (kcal/mol): -1680.82678213
Atomization free energy at 298.15 K (kcal/mol): -1554.6497824461