Molecule SMILES: C#CCc1cnoc1N
Rotational constants A, B, C (GHz): 3.34493, 1.25595, 0.96318
Dipole moment mu (Debye): 3.5198
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1162.9485
Zero-point vibrational energy (Hartree): 0.112303
Internal energy at 0 K (Hartree): -416.770153
Internal energy at 298.15 K (Hartree): -416.761874
Enthalpy at 298.15 K (Hartree): -416.760929
Free energy at 298.15 K (Hartree): -416.803279
Heat capacity at 298.15 K (cal/mol K): 30.972
Atomization energy at 0 K (kcal/mol): -1540.899805238
Atomization energy at 298.15 K (kcal/mol): -1549.036714441
Atomization enthalpy at 298.15 K (kcal/mol): -1557.33301093
Atomization free energy at 298.15 K (kcal/mol): -1438.557479901