Molecule SMILES: C#CC12CC3CC(C1)C23
Rotational constants A, B, C (GHz): 3.84521, 1.38629, 1.22226
Dipole moment mu (Debye): 0.8275
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1063.5718
Zero-point vibrational energy (Hartree): 0.160289
Internal energy at 0 K (Hartree): -348.684476
Internal energy at 298.15 K (Hartree): -348.677108
Enthalpy at 298.15 K (Hartree): -348.676164
Free energy at 298.15 K (Hartree): -348.715874
Heat capacity at 298.15 K (cal/mol K): 30.569
Atomization energy at 0 K (kcal/mol): -1920.6782921821
Atomization energy at 298.15 K (kcal/mol): -1932.942955587
Atomization enthalpy at 298.15 K (kcal/mol): -1943.611863605
Atomization free energy at 298.15 K (kcal/mol): -1791.381945259