Molecule SMILES: C#CC12CC3C1C=CC23
Rotational constants A, B, C (GHz): 2.83898, 1.74375, 1.37673
Dipole moment mu (Debye): 0.4714
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 970.9981
Zero-point vibrational energy (Hartree): 0.136663
Internal energy at 0 K (Hartree): -347.465723
Internal energy at 298.15 K (Hartree): -347.458781
Enthalpy at 298.15 K (Hartree): -347.457837
Free energy at 298.15 K (Hartree): -347.496753
Heat capacity at 298.15 K (cal/mol K): 28.965
Atomization energy at 0 K (kcal/mol): -1783.7514358191
Atomization energy at 298.15 K (kcal/mol): -1794.5063125701
Atomization enthalpy at 298.15 K (kcal/mol): -1803.989228578
Atomization free energy at 298.15 K (kcal/mol): -1667.5951273561