Molecule SMILES: CN=c1[nH]cc(o1)C#C
Rotational constants A, B, C (GHz): 3.80816, 1.08526, 0.84904
Dipole moment mu (Debye): 2.791
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1301.5914
Zero-point vibrational energy (Hartree): 0.111056
Internal energy at 0 K (Hartree): -416.793835
Internal energy at 298.15 K (Hartree): -416.784864
Enthalpy at 298.15 K (Hartree): -416.78392
Free energy at 298.15 K (Hartree): -416.82868
Heat capacity at 298.15 K (cal/mol K): 31.809
Atomization energy at 0 K (kcal/mol): -1555.760473376
Atomization energy at 298.15 K (kcal/mol): -1563.4631463511
Atomization enthalpy at 298.15 K (kcal/mol): -1571.760070349
Atomization free energy at 298.15 K (kcal/mol): -1454.49683601