Molecule SMILES: C#CCc1c(ocn1)N
Rotational constants A, B, C (GHz): 3.37442, 1.28838, 0.96027
Dipole moment mu (Debye): 2.2167
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1156.7838
Zero-point vibrational energy (Hartree): 0.11258
Internal energy at 0 K (Hartree): -416.80353
Internal energy at 298.15 K (Hartree): -416.795211
Enthalpy at 298.15 K (Hartree): -416.794266
Free energy at 298.15 K (Hartree): -416.83686
Heat capacity at 298.15 K (cal/mol K): 30.872
Atomization energy at 0 K (kcal/mol): -1561.8441731311
Atomization energy at 298.15 K (kcal/mol): -1569.955981974
Atomization enthalpy at 298.15 K (kcal/mol): -1578.252278463
Atomization free energy at 298.15 K (kcal/mol): -1459.62985963