Molecule SMILES: CC#CCc1cc[nH]n1
Rotational constants A, B, C (GHz): 4.75491, 0.77494, 0.69479
Dipole moment mu (Debye): 2.0573
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1612.3213
Zero-point vibrational energy (Hartree): 0.136597
Internal energy at 0 K (Hartree): -380.871626
Internal energy at 298.15 K (Hartree): -380.862528
Enthalpy at 298.15 K (Hartree): -380.861584
Free energy at 298.15 K (Hartree): -380.909096
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1740.908258844
Atomization energy at 298.15 K (kcal/mol): -1750.3089711731
Atomization enthalpy at 298.15 K (kcal/mol): -1759.791887181
Atomization free energy at 298.15 K (kcal/mol): -1628.176894503