Molecule SMILES: C#Cc1cc[nH]c1N
Rotational constants A, B, C (GHz): 3.65894, 1.90437, 1.25643
Dipole moment mu (Debye): 2.775
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.1822
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 908.0248
Zero-point vibrational energy (Hartree): 0.108182
Internal energy at 0 K (Hartree): -341.59022
Internal energy at 298.15 K (Hartree): -341.582684
Enthalpy at 298.15 K (Hartree): -341.58174
Free energy at 298.15 K (Hartree): -341.621581
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -1468.514132052
Atomization energy at 298.15 K (kcal/mol): -1476.228727698
Atomization enthalpy at 298.15 K (kcal/mol): -1483.9332832
Atomization free energy at 298.15 K (kcal/mol): -1374.447395407