Molecule SMILES: C#Cc1cnc(o1)O
Rotational constants A, B, C (GHz): 6.75649, 1.39924, 1.15918
Dipole moment mu (Debye): 0.4061
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 931.4661
Zero-point vibrational energy (Hartree): 0.072311
Internal energy at 0 K (Hartree): -397.403167
Internal energy at 298.15 K (Hartree): -397.396604
Enthalpy at 298.15 K (Hartree): -397.395659
Free energy at 298.15 K (Hartree): -397.433838
Heat capacity at 298.15 K (cal/mol K): 24.435
Atomization energy at 0 K (kcal/mol): -1227.074396721
Atomization energy at 298.15 K (kcal/mol): -1232.733272883
Atomization enthalpy at 298.15 K (kcal/mol): -1238.658212861
Atomization free energy at 298.15 K (kcal/mol): -1152.427181099