Molecule SMILES: CC#Cc1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 3.69622, 0.96409, 0.76832
Dipole moment mu (Debye): 3.5147
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1415.1331
Zero-point vibrational energy (Hartree): 0.10125
Internal energy at 0 K (Hartree): -432.848375
Internal energy at 298.15 K (Hartree): -432.839863
Enthalpy at 298.15 K (Hartree): -432.838919
Free energy at 298.15 K (Hartree): -432.883267
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1441.380642892
Atomization energy at 298.15 K (kcal/mol): -1448.482162245
Atomization enthalpy at 298.15 K (kcal/mol): -1456.186090238
Atomization free energy at 298.15 K (kcal/mol): -1346.5238724161