Molecule SMILES: CC#Cc1cc(co1)N
Rotational constants A, B, C (GHz): 6.59311, 0.73147, 0.66171
Dipole moment mu (Debye): 1.5277
Isotropic polarizability alpha (Bohr^3): 90.33
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1667.3635
Zero-point vibrational energy (Hartree): 0.12395
Internal energy at 0 K (Hartree): -400.753085
Internal energy at 298.15 K (Hartree): -400.743964
Enthalpy at 298.15 K (Hartree): -400.743019
Free energy at 298.15 K (Hartree): -400.788812
Heat capacity at 298.15 K (cal/mol K): 32.386
Atomization energy at 0 K (kcal/mol): -1678.7936529701
Atomization energy at 298.15 K (kcal/mol): -1687.2913798481
Atomization enthalpy at 298.15 K (kcal/mol): -1696.180672342
Atomization free energy at 298.15 K (kcal/mol): -1571.7061045751