Molecule SMILES: CNc1ccc(o1)C#C
Rotational constants A, B, C (GHz): 3.53919, 1.10058, 0.84766
Dipole moment mu (Debye): 2.6293
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1320.3101
Zero-point vibrational energy (Hartree): 0.123482
Internal energy at 0 K (Hartree): -400.742154
Internal energy at 298.15 K (Hartree): -400.733336
Enthalpy at 298.15 K (Hartree): -400.732392
Free energy at 298.15 K (Hartree): -400.775958
Heat capacity at 298.15 K (cal/mol K): 32.328
Atomization energy at 0 K (kcal/mol): -1671.9343520911
Atomization energy at 298.15 K (kcal/mol): -1680.6222141961
Atomization enthalpy at 298.15 K (kcal/mol): -1689.512134199
Atomization free energy at 298.15 K (kcal/mol): -1563.640103889