Molecule SMILES: C#CCc1cc(co1)N
Rotational constants A, B, C (GHz): 3.7993, 0.99358, 0.79225
Dipole moment mu (Debye): 1.5202
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1378.9225
Zero-point vibrational energy (Hartree): 0.123629
Internal energy at 0 K (Hartree): -400.735873
Internal energy at 298.15 K (Hartree): -400.727152
Enthalpy at 298.15 K (Hartree): -400.726208
Free energy at 298.15 K (Hartree): -400.769843
Heat capacity at 298.15 K (cal/mol K): 32.454
Atomization energy at 0 K (kcal/mol): -1667.9929680621
Atomization energy at 298.15 K (kcal/mol): -1676.74169854
Atomization enthalpy at 298.15 K (kcal/mol): -1685.631618543
Atomization free energy at 298.15 K (kcal/mol): -1559.802886354