Molecule SMILES: CCc1ccc([nH]1)C#C
Rotational constants A, B, C (GHz): 3.86577, 0.9547, 0.80513
Dipole moment mu (Debye): 1.989
Isotropic polarizability alpha (Bohr^3): 93.39
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1437.9682
Zero-point vibrational energy (Hartree): 0.147622
Internal energy at 0 K (Hartree): -364.832482
Internal energy at 298.15 K (Hartree): -364.823475
Enthalpy at 298.15 K (Hartree): -364.822531
Free energy at 298.15 K (Hartree): -364.866668
Heat capacity at 298.15 K (cal/mol K): 33.709
Atomization energy at 0 K (kcal/mol): -1864.9492178921
Atomization energy at 298.15 K (kcal/mol): -1875.2962137931
Atomization enthalpy at 298.15 K (kcal/mol): -1885.372125806
Atomization free energy at 298.15 K (kcal/mol): -1743.7797400281