Molecule SMILES: C#Cc1ncc(cn1)N
Rotational constants A, B, C (GHz): 6.00001, 1.03996, 0.88694
Dipole moment mu (Debye): 4.1421
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1230.0973
Zero-point vibrational energy (Hartree): 0.101963
Internal energy at 0 K (Hartree): -395.745726
Internal energy at 298.15 K (Hartree): -395.738038
Enthalpy at 298.15 K (Hartree): -395.737094
Free energy at 298.15 K (Hartree): -395.777716
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1513.643324314
Atomization energy at 298.15 K (kcal/mol): -1521.262538592
Atomization enthalpy at 298.15 K (kcal/mol): -1528.966466585
Atomization free energy at 298.15 K (kcal/mol): -1417.221546392