Molecule SMILES: C#Cc1cocc1C#N
Rotational constants A, B, C (GHz): 1.98935, 1.8826, 0.96725
Dipole moment mu (Debye): 3.8657
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1100.5991
Zero-point vibrational energy (Hartree): 0.077862
Internal energy at 0 K (Hartree): -398.358351
Internal energy at 298.15 K (Hartree): -398.350939
Enthalpy at 298.15 K (Hartree): -398.349994
Free energy at 298.15 K (Hartree): -398.390529
Heat capacity at 298.15 K (cal/mol K): 27.349
Atomization energy at 0 K (kcal/mol): -1431.7797551921
Atomization energy at 298.15 K (kcal/mol): -1437.795683975
Atomization enthalpy at 298.15 K (kcal/mol): -1444.312992449
Atomization free energy at 298.15 K (kcal/mol): -1349.2071009