Molecule SMILES: CC#Cc1ccc([nH]1)N
Rotational constants A, B, C (GHz): 5.54904, 0.75236, 0.66646
Dipole moment mu (Debye): 1.9906
Isotropic polarizability alpha (Bohr^3): 95.21
HOMO energy (Hartree): -0.171
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1669.0767
Zero-point vibrational energy (Hartree): 0.136483
Internal energy at 0 K (Hartree): -380.889421
Internal energy at 298.15 K (Hartree): -380.879976
Enthalpy at 298.15 K (Hartree): -380.879031
Free energy at 298.15 K (Hartree): -380.925496
Heat capacity at 298.15 K (cal/mol K): 33.643
Atomization energy at 0 K (kcal/mol): -1752.0747814991
Atomization energy at 298.15 K (kcal/mol): -1761.2577482051
Atomization enthalpy at 298.15 K (kcal/mol): -1770.740036704
Atomization free energy at 298.15 K (kcal/mol): -1638.4680421031