Molecule SMILES: CC#Cc1nc(co1)C
Rotational constants A, B, C (GHz): 6.238, 0.76061, 0.68371
Dipole moment mu (Debye): 1.0647
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1644.427
Zero-point vibrational energy (Hartree): 0.123286
Internal energy at 0 K (Hartree): -400.770108
Internal energy at 298.15 K (Hartree): -400.761017
Enthalpy at 298.15 K (Hartree): -400.760072
Free energy at 298.15 K (Hartree): -400.805818
Heat capacity at 298.15 K (cal/mol K): 31.305
Atomization energy at 0 K (kcal/mol): -1689.475738677
Atomization energy at 298.15 K (kcal/mol): -1697.992290825
Atomization enthalpy at 298.15 K (kcal/mol): -1706.881583319
Atomization free energy at 298.15 K (kcal/mol): -1582.377522629