Molecule SMILES: C#Cc1c(c([nH]n1)N)O
Rotational constants A, B, C (GHz): 3.45635, 1.29756, 0.94759
Dipole moment mu (Debye): 2.2113
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1152.888
Zero-point vibrational energy (Hartree): 0.101121
Internal energy at 0 K (Hartree): -432.844266
Internal energy at 298.15 K (Hartree): -432.83555
Enthalpy at 298.15 K (Hartree): -432.834605
Free energy at 298.15 K (Hartree): -432.877836
Heat capacity at 298.15 K (cal/mol K): 31.802
Atomization energy at 0 K (kcal/mol): -1438.802208411
Atomization energy at 298.15 K (kcal/mol): -1445.775715928
Atomization enthalpy at 298.15 K (kcal/mol): -1453.479016412
Atomization free energy at 298.15 K (kcal/mol): -1343.115871037