Molecule SMILES: C#Cc1c(cno1)CO
Rotational constants A, B, C (GHz): 2.2404, 1.50019, 0.92009
Dipole moment mu (Debye): 4.348
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1186.7793
Zero-point vibrational energy (Hartree): 0.09972
Internal energy at 0 K (Hartree): -436.636988
Internal energy at 298.15 K (Hartree): -436.628652
Enthalpy at 298.15 K (Hartree): -436.627708
Free energy at 298.15 K (Hartree): -436.67084
Heat capacity at 298.15 K (cal/mol K): 29.799
Atomization energy at 0 K (kcal/mol): -1469.608507748
Atomization energy at 298.15 K (kcal/mol): -1476.821096194
Atomization enthalpy at 298.15 K (kcal/mol): -1484.525024187
Atomization free energy at 298.15 K (kcal/mol): -1374.4593180781