Molecule SMILES: C#Cc1cc(co1)N
Rotational constants A, B, C (GHz): 7.10397, 1.29163, 1.09443
Dipole moment mu (Debye): 2.1867
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1012.0052
Zero-point vibrational energy (Hartree): 0.095583
Internal energy at 0 K (Hartree): -361.451949
Internal energy at 298.15 K (Hartree): -361.444707
Enthalpy at 298.15 K (Hartree): -361.443763
Free energy at 298.15 K (Hartree): -361.483126
Heat capacity at 298.15 K (cal/mol K): 27.423
Atomization energy at 0 K (kcal/mol): -1394.018773608
Atomization energy at 298.15 K (kcal/mol): -1401.029304156
Atomization enthalpy at 298.15 K (kcal/mol): -1408.140863653
Atomization free energy at 298.15 K (kcal/mol): -1306.57413944