Molecule SMILES: Cc1c(c(co1)C#C)N
Rotational constants A, B, C (GHz): 3.38581, 1.2617, 0.92568
Dipole moment mu (Debye): 1.4924
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1218.4296
Zero-point vibrational energy (Hartree): 0.123123
Internal energy at 0 K (Hartree): -400.750533
Internal energy at 298.15 K (Hartree): -400.74142
Enthalpy at 298.15 K (Hartree): -400.740476
Free energy at 298.15 K (Hartree): -400.784314
Heat capacity at 298.15 K (cal/mol K): 33.425
Atomization energy at 0 K (kcal/mol): -1677.1922500021
Atomization energy at 298.15 K (kcal/mol): -1685.6949969521
Atomization enthalpy at 298.15 K (kcal/mol): -1694.584916955
Atomization free energy at 298.15 K (kcal/mol): -1568.883569093