Molecule SMILES: C#Cc1c[nH]nn1
Rotational constants A, B, C (GHz): 9.87528, 1.98682, 1.65404
Dipole moment mu (Debye): 4.3471
Isotropic polarizability alpha (Bohr^3): 57.1
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 677.1945
Zero-point vibrational energy (Hartree): 0.068028
Internal energy at 0 K (Hartree): -318.32151
Internal energy at 298.15 K (Hartree): -318.315953
Enthalpy at 298.15 K (Hartree): -318.315009
Free energy at 298.15 K (Hartree): -318.350741
Heat capacity at 298.15 K (cal/mol K): 20.396
Atomization energy at 0 K (kcal/mol): -1055.48268818
Atomization energy at 298.15 K (kcal/mol): -1060.883658143
Atomization enthalpy at 298.15 K (kcal/mol): -1066.216857134
Atomization free energy at 298.15 K (kcal/mol): -988.9548115091