Molecule SMILES: C#Cc1conc1C#N
Rotational constants A, B, C (GHz): 2.01981, 1.90838, 0.98126
Dipole moment mu (Debye): 4.6923
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1073.9911
Zero-point vibrational energy (Hartree): 0.065643
Internal energy at 0 K (Hartree): -414.374581
Internal energy at 298.15 K (Hartree): -414.367316
Enthalpy at 298.15 K (Hartree): -414.366372
Free energy at 298.15 K (Hartree): -414.406679
Heat capacity at 298.15 K (cal/mol K): 26.359
Atomization energy at 0 K (kcal/mol): -1293.360054918
Atomization energy at 298.15 K (kcal/mol): -1298.5790472711
Atomization enthalpy at 298.15 K (kcal/mol): -1304.5039872491
Atomization free energy at 298.15 K (kcal/mol): -1217.114573873