Molecule SMILES: C#CCc1ccc(o1)N
Rotational constants A, B, C (GHz): 3.52107, 1.03673, 0.87409
Dipole moment mu (Debye): 1.4752
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1316.0374
Zero-point vibrational energy (Hartree): 0.123615
Internal energy at 0 K (Hartree): -400.741518
Internal energy at 298.15 K (Hartree): -400.732787
Enthalpy at 298.15 K (Hartree): -400.731843
Free energy at 298.15 K (Hartree): -400.775477
Heat capacity at 298.15 K (cal/mol K): 32.386
Atomization energy at 0 K (kcal/mol): -1671.535256367
Atomization energy at 298.15 K (kcal/mol): -1680.277711755
Atomization enthalpy at 298.15 K (kcal/mol): -1689.167631758
Atomization free energy at 298.15 K (kcal/mol): -1563.3382720601