Molecule SMILES: C#Cc1cc([nH]c1)N
Rotational constants A, B, C (GHz): 6.84013, 1.26465, 1.07153
Dipole moment mu (Debye): 2.79
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.1902
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1041.2361
Zero-point vibrational energy (Hartree): 0.108056
Internal energy at 0 K (Hartree): -341.587402
Internal energy at 298.15 K (Hartree): -341.579782
Enthalpy at 298.15 K (Hartree): -341.578838
Free energy at 298.15 K (Hartree): -341.619021
Heat capacity at 298.15 K (cal/mol K): 28.779
Atomization energy at 0 K (kcal/mol): -1466.74581169
Atomization energy at 298.15 K (kcal/mol): -1474.4076965801
Atomization enthalpy at 298.15 K (kcal/mol): -1482.112252082
Atomization free energy at 298.15 K (kcal/mol): -1372.840972367