Molecule SMILES: CC#CCc1[nH]ccn1
Rotational constants A, B, C (GHz): 4.84893, 0.82674, 0.71252
Dipole moment mu (Debye): 3.8861
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1558.6469
Zero-point vibrational energy (Hartree): 0.13664
Internal energy at 0 K (Hartree): -380.891869
Internal energy at 298.15 K (Hartree): -380.882828
Enthalpy at 298.15 K (Hartree): -380.881884
Free energy at 298.15 K (Hartree): -380.928346
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1753.610923531
Atomization energy at 298.15 K (kcal/mol): -1763.0474038731
Atomization enthalpy at 298.15 K (kcal/mol): -1772.530319881
Atomization free energy at 298.15 K (kcal/mol): -1640.256442753