Molecule SMILES: C#CCc1c(onn1)N
Rotational constants A, B, C (GHz): 3.33632, 1.29089, 0.97402
Dipole moment mu (Debye): 4.5944
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1133.4816
Zero-point vibrational energy (Hartree): 0.099497
Internal energy at 0 K (Hartree): -432.815607
Internal energy at 298.15 K (Hartree): -432.8073
Enthalpy at 298.15 K (Hartree): -432.806356
Free energy at 298.15 K (Hartree): -432.848729
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1420.81842798
Atomization energy at 298.15 K (kcal/mol): -1428.048586678
Atomization enthalpy at 298.15 K (kcal/mol): -1435.752514671
Atomization free energy at 298.15 K (kcal/mol): -1324.850966574