Molecule SMILES: C#Cc1ccnc(n1)N
Rotational constants A, B, C (GHz): 3.62527, 1.27397, 0.94299
Dipole moment mu (Debye): 0.5907
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1161.4859
Zero-point vibrational energy (Hartree): 0.102515
Internal energy at 0 K (Hartree): -395.764583
Internal energy at 298.15 K (Hartree): -395.75695
Enthalpy at 298.15 K (Hartree): -395.756006
Free energy at 298.15 K (Hartree): -395.79655
Heat capacity at 298.15 K (cal/mol K): 29.271
Atomization energy at 0 K (kcal/mol): -1525.476261527
Atomization energy at 298.15 K (kcal/mol): -1533.1299888001
Atomization enthalpy at 298.15 K (kcal/mol): -1540.833916793
Atomization free energy at 298.15 K (kcal/mol): -1429.040050898