Molecule SMILES: CC(C#C)C1=CC=CN1
Rotational constants A, B, C (GHz): 3.17546, 1.19923, 0.96721
Dipole moment mu (Debye): 1.3664
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1241.9417
Zero-point vibrational energy (Hartree): 0.147763
Internal energy at 0 K (Hartree): -364.819049
Internal energy at 298.15 K (Hartree): -364.810237
Enthalpy at 298.15 K (Hartree): -364.809293
Free energy at 298.15 K (Hartree): -364.853223
Heat capacity at 298.15 K (cal/mol K): 33.278
Atomization energy at 0 K (kcal/mol): -1856.5198894951
Atomization energy at 298.15 K (kcal/mol): -1866.9892496511
Atomization enthalpy at 298.15 K (kcal/mol): -1877.065161664
Atomization free energy at 298.15 K (kcal/mol): -1735.3428815231