Molecule SMILES: C#CCn1cnnn1
Rotational constants A, B, C (GHz): 6.65469, 1.38396, 1.16899
Dipole moment mu (Debye): 5.7535
Isotropic polarizability alpha (Bohr^3): 60.31
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 936.5708
Zero-point vibrational energy (Hartree): 0.084128
Internal energy at 0 K (Hartree): -373.639571
Internal energy at 298.15 K (Hartree): -373.632696
Enthalpy at 298.15 K (Hartree): -373.631751
Free energy at 298.15 K (Hartree): -373.672011
Heat capacity at 298.15 K (cal/mol K): 23.859
Atomization energy at 0 K (kcal/mol): -1202.273986023
Atomization energy at 298.15 K (kcal/mol): -1208.625004612
Atomization enthalpy at 298.15 K (kcal/mol): -1215.142940595
Atomization free energy at 298.15 K (kcal/mol): -1121.639079523