Molecule SMILES: C#CCc1nc(no1)N
Rotational constants A, B, C (GHz): 5.13349, 0.92774, 0.86823
Dipole moment mu (Debye): 1.7914
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1304.2705
Zero-point vibrational energy (Hartree): 0.100717
Internal energy at 0 K (Hartree): -432.838914
Internal energy at 298.15 K (Hartree): -432.830665
Enthalpy at 298.15 K (Hartree): -432.82972
Free energy at 298.15 K (Hartree): -432.872905
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1435.443780243
Atomization energy at 298.15 K (kcal/mol): -1442.710334463
Atomization enthalpy at 298.15 K (kcal/mol): -1450.413634947
Atomization free energy at 298.15 K (kcal/mol): -1340.021624158