Molecule SMILES: C#Cc1cncnc1N
Rotational constants A, B, C (GHz): 3.10938, 1.54512, 1.0323
Dipole moment mu (Debye): 3.394
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1069.599
Zero-point vibrational energy (Hartree): 0.102507
Internal energy at 0 K (Hartree): -395.767216
Internal energy at 298.15 K (Hartree): -395.759375
Enthalpy at 298.15 K (Hartree): -395.758431
Free energy at 298.15 K (Hartree): -395.799425
Heat capacity at 298.15 K (cal/mol K): 29.45
Atomization energy at 0 K (kcal/mol): -1527.128492724
Atomization energy at 298.15 K (kcal/mol): -1534.651698125
Atomization enthalpy at 298.15 K (kcal/mol): -1542.355626118
Atomization free energy at 298.15 K (kcal/mol): -1430.844139273