Molecule SMILES: C#Cc1ccncc1O
Rotational constants A, B, C (GHz): 3.16537, 1.49563, 1.01571
Dipole moment mu (Debye): 3.1204
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1082.3521
Zero-point vibrational energy (Hartree): 0.102023
Internal energy at 0 K (Hartree): -399.579205
Internal energy at 298.15 K (Hartree): -399.571842
Enthalpy at 298.15 K (Hartree): -399.570898
Free energy at 298.15 K (Hartree): -399.610903
Heat capacity at 298.15 K (cal/mol K): 28.546
Atomization energy at 0 K (kcal/mol): -1570.025007964
Atomization energy at 298.15 K (kcal/mol): -1577.8487901761
Atomization enthalpy at 298.15 K (kcal/mol): -1585.552718169
Atomization free energy at 298.15 K (kcal/mol): -1473.78018758