Molecule SMILES: C#CCc1nccnn1
Rotational constants A, B, C (GHz): 4.18218, 1.10491, 0.98562
Dipole moment mu (Debye): 2.3489
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1175.7025
Zero-point vibrational energy (Hartree): 0.101033
Internal energy at 0 K (Hartree): -395.701588
Internal energy at 298.15 K (Hartree): -395.693918
Enthalpy at 298.15 K (Hartree): -395.692973
Free energy at 298.15 K (Hartree): -395.735013
Heat capacity at 298.15 K (cal/mol K): 27.798
Atomization energy at 0 K (kcal/mol): -1485.9463320721
Atomization energy at 298.15 K (kcal/mol): -1493.5768415121
Atomization enthalpy at 298.15 K (kcal/mol): -1501.280141996
Atomization free energy at 298.15 K (kcal/mol): -1390.425029565