Molecule SMILES: C#CC1=CC2C3CC1C23
Rotational constants A, B, C (GHz): 4.23167, 1.32267, 1.16614
Dipole moment mu (Debye): 1.1843
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1064.7429
Zero-point vibrational energy (Hartree): 0.13716
Internal energy at 0 K (Hartree): -347.498036
Internal energy at 298.15 K (Hartree): -347.49105
Enthalpy at 298.15 K (Hartree): -347.490105
Free energy at 298.15 K (Hartree): -347.529195
Heat capacity at 298.15 K (cal/mol K): 28.919
Atomization energy at 0 K (kcal/mol): -1804.0281341361
Atomization energy at 298.15 K (kcal/mol): -1814.755400491
Atomization enthalpy at 298.15 K (kcal/mol): -1824.23768899
Atomization free energy at 298.15 K (kcal/mol): -1687.9527743341