Molecule SMILES: C#CC1OC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.61873, 1.00727, 0.94057
Dipole moment mu (Debye): 4.6339
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1193.9464
Zero-point vibrational energy (Hartree): 0.099395
Internal energy at 0 K (Hartree): -399.474022
Internal energy at 298.15 K (Hartree): -399.466155
Enthalpy at 298.15 K (Hartree): -399.46521
Free energy at 298.15 K (Hartree): -399.506568
Heat capacity at 298.15 K (cal/mol K): 29.388
Atomization energy at 0 K (kcal/mol): -1504.0217288171
Atomization energy at 298.15 K (kcal/mol): -1511.5292464931
Atomization enthalpy at 298.15 K (kcal/mol): -1519.232546977
Atomization free energy at 298.15 K (kcal/mol): -1408.309036065