Molecule SMILES: C#Cc1c(nccn1)N
Rotational constants A, B, C (GHz): 3.11418, 1.5755, 1.04663
Dipole moment mu (Debye): 2.1
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1061.5264
Zero-point vibrational energy (Hartree): 0.102209
Internal energy at 0 K (Hartree): -395.754496
Internal energy at 298.15 K (Hartree): -395.746884
Enthalpy at 298.15 K (Hartree): -395.74594
Free energy at 298.15 K (Hartree): -395.786361
Heat capacity at 298.15 K (cal/mol K): 29.362
Atomization energy at 0 K (kcal/mol): -1519.146578244
Atomization energy at 298.15 K (kcal/mol): -1526.813483206
Atomization enthalpy at 298.15 K (kcal/mol): -1534.517411199
Atomization free energy at 298.15 K (kcal/mol): -1422.646361697