Molecule SMILES: C#Cc1c(cncn1)N
Rotational constants A, B, C (GHz): 3.11709, 1.54745, 1.03484
Dipole moment mu (Debye): 3.9224
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1068.7272
Zero-point vibrational energy (Hartree): 0.102347
Internal energy at 0 K (Hartree): -395.749868
Internal energy at 298.15 K (Hartree): -395.742269
Enthalpy at 298.15 K (Hartree): -395.741325
Free energy at 298.15 K (Hartree): -395.781735
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1516.242466592
Atomization energy at 298.15 K (kcal/mol): -1523.917529171
Atomization enthalpy at 298.15 K (kcal/mol): -1531.621457164
Atomization free energy at 298.15 K (kcal/mol): -1419.743505063