Molecule SMILES: C#Cc1ccccc1N
Rotational constants A, B, C (GHz): 3.00083, 1.49628, 0.9992
Dipole moment mu (Debye): 1.5514
Isotropic polarizability alpha (Bohr^3): 90.87
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1132.522
Zero-point vibrational energy (Hartree): 0.125796
Internal energy at 0 K (Hartree): -363.655309
Internal energy at 298.15 K (Hartree): -363.647451
Enthalpy at 298.15 K (Hartree): -363.646507
Free energy at 298.15 K (Hartree): -363.687217
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1754.114185749
Atomization energy at 298.15 K (kcal/mol): -1763.405084003
Atomization enthalpy at 298.15 K (kcal/mol): -1772.295004006
Atomization free energy at 298.15 K (kcal/mol): -1644.886204155