Molecule SMILES: C#Cc1ccncc1
Rotational constants A, B, C (GHz): 6.05867, 1.52914, 1.22098
Dipole moment mu (Debye): 1.9174
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 916.766
Zero-point vibrational energy (Hartree): 0.097511
Internal energy at 0 K (Hartree): -324.353627
Internal energy at 298.15 K (Hartree): -324.34728
Enthalpy at 298.15 K (Hartree): -324.346336
Free energy at 298.15 K (Hartree): -324.384035
Heat capacity at 298.15 K (cal/mol K): 24.274
Atomization energy at 0 K (kcal/mol): -1468.9966864731
Atomization energy at 298.15 K (kcal/mol): -1476.5694650851
Atomization enthalpy at 298.15 K (kcal/mol): -1483.681024582
Atomization free energy at 298.15 K (kcal/mol): -1381.325521556