Molecule SMILES: CCc1cc([nH]c1)C#C
Rotational constants A, B, C (GHz): 4.47879, 0.88577, 0.77815
Dipole moment mu (Debye): 1.5843
Isotropic polarizability alpha (Bohr^3): 92.66
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1481.8882
Zero-point vibrational energy (Hartree): 0.14754
Internal energy at 0 K (Hartree): -364.830123
Internal energy at 298.15 K (Hartree): -364.821077
Enthalpy at 298.15 K (Hartree): -364.820133
Free energy at 298.15 K (Hartree): -364.864447
Heat capacity at 298.15 K (cal/mol K): 33.797
Atomization energy at 0 K (kcal/mol): -1863.468924161
Atomization energy at 298.15 K (kcal/mol): -1873.7914472111
Atomization enthalpy at 298.15 K (kcal/mol): -1883.867359224
Atomization free energy at 298.15 K (kcal/mol): -1742.386042539