Molecule SMILES: C#CCNc1ccno1
Rotational constants A, B, C (GHz): 3.8507, 0.99086, 0.94974
Dipole moment mu (Debye): 3.6844
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1258.702
Zero-point vibrational energy (Hartree): 0.11253
Internal energy at 0 K (Hartree): -416.756486
Internal energy at 298.15 K (Hartree): -416.748276
Enthalpy at 298.15 K (Hartree): -416.747332
Free energy at 298.15 K (Hartree): -416.790662
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1532.3236397351
Atomization energy at 298.15 K (kcal/mol): -1540.503847059
Atomization enthalpy at 298.15 K (kcal/mol): -1548.800771057
Atomization free energy at 298.15 K (kcal/mol): -1430.6401988481