Molecule SMILES: C#Cc1cnnnn1
Rotational constants A, B, C (GHz): 6.46363, 1.61526, 1.29231
Dipole moment mu (Debye): 5.0748
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.1085
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 836.2555
Zero-point vibrational energy (Hartree): 0.059205
Internal energy at 0 K (Hartree): -372.405388
Internal energy at 298.15 K (Hartree): -372.399023
Enthalpy at 298.15 K (Hartree): -372.398079
Free energy at 298.15 K (Hartree): -372.436105
Heat capacity at 298.15 K (cal/mol K): 22.652
Atomization energy at 0 K (kcal/mol): -1055.66466579
Atomization energy at 298.15 K (kcal/mol): -1060.558608481
Atomization enthalpy at 298.15 K (kcal/mol): -1065.891179963
Atomization free energy at 298.15 K (kcal/mol): -987.319523055