Molecule SMILES: CC#Cc1cc(on1)N
Rotational constants A, B, C (GHz): 7.06913, 0.73138, 0.66595
Dipole moment mu (Debye): 3.5854
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1638.0466
Zero-point vibrational energy (Hartree): 0.112015
Internal energy at 0 K (Hartree): -416.785174
Internal energy at 298.15 K (Hartree): -416.776232
Enthalpy at 298.15 K (Hartree): -416.775288
Free energy at 298.15 K (Hartree): -416.821782
Heat capacity at 298.15 K (cal/mol K): 31.449
Atomization energy at 0 K (kcal/mol): -1550.325617927
Atomization energy at 298.15 K (kcal/mol): -1558.046488663
Atomization enthalpy at 298.15 K (kcal/mol): -1566.343412661
Atomization free energy at 298.15 K (kcal/mol): -1450.168278928