Molecule SMILES: C#CCc1nc(co1)O
Rotational constants A, B, C (GHz): 4.96959, 0.91994, 0.85699
Dipole moment mu (Debye): 0.6759
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1308.3988
Zero-point vibrational energy (Hartree): 0.100108
Internal energy at 0 K (Hartree): -436.681864
Internal energy at 298.15 K (Hartree): -436.673708
Enthalpy at 298.15 K (Hartree): -436.672764
Free energy at 298.15 K (Hartree): -436.715579
Heat capacity at 298.15 K (cal/mol K): 29.851
Atomization energy at 0 K (kcal/mol): -1497.7686016321
Atomization energy at 298.15 K (kcal/mol): -1505.094141698
Atomization enthalpy at 298.15 K (kcal/mol): -1512.798069691
Atomization free energy at 298.15 K (kcal/mol): -1402.533443229