Molecule SMILES: C#Cc1c(c(c[nH]1)O)N
Rotational constants A, B, C (GHz): 3.30309, 1.28335, 0.9288
Dipole moment mu (Debye): 1.9874
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1179.8947
Zero-point vibrational energy (Hartree): 0.112653
Internal energy at 0 K (Hartree): -416.804118
Internal energy at 298.15 K (Hartree): -416.795225
Enthalpy at 298.15 K (Hartree): -416.794281
Free energy at 298.15 K (Hartree): -416.837781
Heat capacity at 298.15 K (cal/mol K): 33.032
Atomization energy at 0 K (kcal/mol): -1562.213148423
Atomization energy at 298.15 K (kcal/mol): -1569.9647671001
Atomization enthalpy at 298.15 K (kcal/mol): -1578.261691098
Atomization free energy at 298.15 K (kcal/mol): -1460.207795419