Molecule SMILES: C#Cc1c[nH]c(n1)CO
Rotational constants A, B, C (GHz): 6.43828, 0.87678, 0.77768
Dipole moment mu (Debye): 4.0125
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1389.7743
Zero-point vibrational energy (Hartree): 0.112643
Internal energy at 0 K (Hartree): -416.811012
Internal energy at 298.15 K (Hartree): -416.802457
Enthalpy at 298.15 K (Hartree): -416.801513
Free energy at 298.15 K (Hartree): -416.844706
Heat capacity at 298.15 K (cal/mol K): 31.132
Atomization energy at 0 K (kcal/mol): -1566.539195469
Atomization energy at 298.15 K (kcal/mol): -1574.502912188
Atomization enthalpy at 298.15 K (kcal/mol): -1582.799836186
Atomization free energy at 298.15 K (kcal/mol): -1464.553295244