Molecule SMILES: C#CC1=CC2CC3C2C13
Rotational constants A, B, C (GHz): 4.19608, 1.2814, 1.17053
Dipole moment mu (Debye): 1.1005
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1077.611
Zero-point vibrational energy (Hartree): 0.13714
Internal energy at 0 K (Hartree): -347.497137
Internal energy at 298.15 K (Hartree): -347.49016
Enthalpy at 298.15 K (Hartree): -347.489216
Free energy at 298.15 K (Hartree): -347.528283
Heat capacity at 298.15 K (cal/mol K): 28.919
Atomization energy at 0 K (kcal/mol): -1803.4640035451
Atomization energy at 298.15 K (kcal/mol): -1814.1969174811
Atomization enthalpy at 298.15 K (kcal/mol): -1823.679833489
Atomization free energy at 298.15 K (kcal/mol): -1687.380486126