Molecule SMILES: C#Cc1cnc(nc1)N
Rotational constants A, B, C (GHz): 5.95295, 1.03992, 0.88545
Dipole moment mu (Debye): 1.1199
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1226.6087
Zero-point vibrational energy (Hartree): 0.102514
Internal energy at 0 K (Hartree): -395.76786
Internal energy at 298.15 K (Hartree): -395.760118
Enthalpy at 298.15 K (Hartree): -395.759173
Free energy at 298.15 K (Hartree): -395.799933
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1527.53260852
Atomization energy at 298.15 K (kcal/mol): -1535.117937312
Atomization enthalpy at 298.15 K (kcal/mol): -1542.821237796
Atomization free energy at 298.15 K (kcal/mol): -1431.162913845