Molecule SMILES: Cc1cc(c([nH]1)N)C#C
Rotational constants A, B, C (GHz): 3.13452, 1.20679, 0.87804
Dipole moment mu (Debye): 2.8365
Isotropic polarizability alpha (Bohr^3): 88.27
HOMO energy (Hartree): -0.1758
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1296.1773
Zero-point vibrational energy (Hartree): 0.135679
Internal energy at 0 K (Hartree): -380.886225
Internal energy at 298.15 K (Hartree): -380.876929
Enthalpy at 298.15 K (Hartree): -380.875984
Free energy at 298.15 K (Hartree): -380.919845
Heat capacity at 298.15 K (cal/mol K): 34.767
Atomization energy at 0 K (kcal/mol): -1750.0692627351
Atomization energy at 298.15 K (kcal/mol): -1759.3457282821
Atomization enthalpy at 298.15 K (kcal/mol): -1768.828016781
Atomization free energy at 298.15 K (kcal/mol): -1634.9219887441