Molecule SMILES: C#CCc1ccc[nH]1
Rotational constants A, B, C (GHz): 5.7831, 1.35854, 1.13068
Dipole moment mu (Debye): 1.3725
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1013.363
Zero-point vibrational energy (Hartree): 0.119675
Internal energy at 0 K (Hartree): -325.52953
Internal energy at 298.15 K (Hartree): -325.52215
Enthalpy at 298.15 K (Hartree): -325.521206
Free energy at 298.15 K (Hartree): -325.561741
Heat capacity at 298.15 K (cal/mol K): 27.726
Atomization energy at 0 K (kcal/mol): -1579.0347821861
Atomization energy at 298.15 K (kcal/mol): -1587.7364494891
Atomization enthalpy at 298.15 K (kcal/mol): -1596.034000996
Atomization free energy at 298.15 K (kcal/mol): -1479.124054224