Molecule SMILES: CC#Cc1c(nc[nH]1)O
Rotational constants A, B, C (GHz): 3.65423, 0.96589, 0.76763
Dipole moment mu (Debye): 2.5828
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1434.3642
Zero-point vibrational energy (Hartree): 0.113215
Internal energy at 0 K (Hartree): -416.832391
Internal energy at 298.15 K (Hartree): -416.823661
Enthalpy at 298.15 K (Hartree): -416.822716
Free energy at 298.15 K (Hartree): -416.867334
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1579.95471038
Atomization energy at 298.15 K (kcal/mol): -1587.8086130241
Atomization enthalpy at 298.15 K (kcal/mol): -1596.1049095131
Atomization free energy at 298.15 K (kcal/mol): -1478.7525688961