Molecule SMILES: C#Cc1nc(co1)O
Rotational constants A, B, C (GHz): 6.9559, 1.37898, 1.15083
Dipole moment mu (Debye): 0.4111
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 936.9924
Zero-point vibrational energy (Hartree): 0.071947
Internal energy at 0 K (Hartree): -397.394043
Internal energy at 298.15 K (Hartree): -397.387419
Enthalpy at 298.15 K (Hartree): -397.386474
Free energy at 298.15 K (Hartree): -397.424738
Heat capacity at 298.15 K (cal/mol K): 24.708
Atomization energy at 0 K (kcal/mol): -1221.3490046051
Atomization energy at 298.15 K (kcal/mol): -1226.969602718
Atomization enthalpy at 298.15 K (kcal/mol): -1232.894542696
Atomization free energy at 298.15 K (kcal/mol): -1146.716849199