Molecule SMILES: CC#CCc1ccon1
Rotational constants A, B, C (GHz): 4.63217, 0.77463, 0.70431
Dipole moment mu (Debye): 3.1128
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1586.4014
Zero-point vibrational energy (Hartree): 0.123535
Internal energy at 0 K (Hartree): -400.722117
Internal energy at 298.15 K (Hartree): -400.713255
Enthalpy at 298.15 K (Hartree): -400.712311
Free energy at 298.15 K (Hartree): -400.758402
Heat capacity at 298.15 K (cal/mol K): 30.453
Atomization energy at 0 K (kcal/mol): -1659.3609542581
Atomization energy at 298.15 K (kcal/mol): -1668.0212059671
Atomization enthalpy at 298.15 K (kcal/mol): -1676.91112597
Atomization free energy at 298.15 K (kcal/mol): -1552.6235558851