Molecule SMILES: CC#Cc1cc(no1)N
Rotational constants A, B, C (GHz): 7.18038, 0.73349, 0.66883
Dipole moment mu (Debye): 3.416
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1634.6862
Zero-point vibrational energy (Hartree): 0.11233
Internal energy at 0 K (Hartree): -416.78604
Internal energy at 298.15 K (Hartree): -416.777205
Enthalpy at 298.15 K (Hartree): -416.776261
Free energy at 298.15 K (Hartree): -416.82216
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1550.8690407211
Atomization energy at 298.15 K (kcal/mol): -1558.65705492
Atomization enthalpy at 298.15 K (kcal/mol): -1566.953978918
Atomization free energy at 298.15 K (kcal/mol): -1450.4054773301