Molecule SMILES: C#Cc1c(nco1)CO
Rotational constants A, B, C (GHz): 2.21164, 1.76166, 0.98935
Dipole moment mu (Debye): 1.6909
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1108.0297
Zero-point vibrational energy (Hartree): 0.100259
Internal energy at 0 K (Hartree): -436.676931
Internal energy at 298.15 K (Hartree): -436.668686
Enthalpy at 298.15 K (Hartree): -436.667742
Free energy at 298.15 K (Hartree): -436.710513
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -1494.6730997351
Atomization energy at 298.15 K (kcal/mol): -1501.9427915
Atomization enthalpy at 298.15 K (kcal/mol): -1509.646719493
Atomization free energy at 298.15 K (kcal/mol): -1399.354482635