Molecule SMILES: C#Cc1conc1N
Rotational constants A, B, C (GHz): 3.7811, 1.90991, 1.27027
Dipole moment mu (Debye): 2.825
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 870.4951
Zero-point vibrational energy (Hartree): 0.084009
Internal energy at 0 K (Hartree): -377.48585
Internal energy at 298.15 K (Hartree): -377.478892
Enthalpy at 298.15 K (Hartree): -377.477948
Free energy at 298.15 K (Hartree): -377.516809
Heat capacity at 298.15 K (cal/mol K): 26.304
Atomization energy at 0 K (kcal/mol): -1266.687784873
Atomization energy at 298.15 K (kcal/mol): -1272.987347724
Atomization enthalpy at 298.15 K (kcal/mol): -1279.505911216
Atomization free energy at 298.15 K (kcal/mol): -1185.48372771