Molecule SMILES: CC#Cc1c(nco1)N
Rotational constants A, B, C (GHz): 3.62097, 0.98099, 0.77618
Dipole moment mu (Debye): 2.0231
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1423.2695
Zero-point vibrational energy (Hartree): 0.112929
Internal energy at 0 K (Hartree): -416.822759
Internal energy at 298.15 K (Hartree): -416.813964
Enthalpy at 298.15 K (Hartree): -416.81302
Free energy at 298.15 K (Hartree): -416.857973
Heat capacity at 298.15 K (cal/mol K): 30.936
Atomization energy at 0 K (kcal/mol): -1573.9105436921
Atomization energy at 298.15 K (kcal/mol): -1581.723658251
Atomization enthalpy at 298.15 K (kcal/mol): -1590.020582249
Atomization free energy at 298.15 K (kcal/mol): -1472.8784571471