Molecule SMILES: C#CCc1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.20607, 1.28934, 0.99446
Dipole moment mu (Debye): 0.9763
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1144.7765
Zero-point vibrational energy (Hartree): 0.113822
Internal energy at 0 K (Hartree): -412.959879
Internal energy at 298.15 K (Hartree): -412.951532
Enthalpy at 298.15 K (Hartree): -412.950588
Free energy at 298.15 K (Hartree): -412.992999
Heat capacity at 298.15 K (cal/mol K): 31.038
Atomization energy at 0 K (kcal/mol): -1499.079467933
Atomization energy at 298.15 K (kcal/mol): -1507.173079015
Atomization enthalpy at 298.15 K (kcal/mol): -1515.470003013
Atomization free energy at 298.15 K (kcal/mol): -1396.373187376