Molecule SMILES: CC#CCn1ccnn1
Rotational constants A, B, C (GHz): 5.00869, 0.79721, 0.72152
Dipole moment mu (Debye): 5.1923
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1548.0909
Zero-point vibrational energy (Hartree): 0.124487
Internal energy at 0 K (Hartree): -396.900684
Internal energy at 298.15 K (Hartree): -396.891869
Enthalpy at 298.15 K (Hartree): -396.890925
Free energy at 298.15 K (Hartree): -396.936992
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1610.538244022
Atomization energy at 298.15 K (kcal/mol): -1619.227361145
Atomization enthalpy at 298.15 K (kcal/mol): -1628.117281148
Atomization free energy at 298.15 K (kcal/mol): -1503.45508819