Molecule SMILES: C#CC1CC2=CC=CN12
Rotational constants A, B, C (GHz): 4.12241, 1.24517, 1.03094
Dipole moment mu (Debye): 1.7058
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1135.8986
Zero-point vibrational energy (Hartree): 0.125248
Internal energy at 0 K (Hartree): -363.575288
Internal energy at 298.15 K (Hartree): -363.567741
Enthalpy at 298.15 K (Hartree): -363.566797
Free energy at 298.15 K (Hartree): -363.607767
Heat capacity at 298.15 K (cal/mol K): 29.043
Atomization energy at 0 K (kcal/mol): -1703.9002880601
Atomization energy at 298.15 K (kcal/mol): -1713.3863416131
Atomization enthalpy at 298.15 K (kcal/mol): -1722.276261616
Atomization free energy at 298.15 K (kcal/mol): -1595.0306141051