Molecule SMILES: CC12CC34C=CC(C13)C24
Rotational constants A, B, C (GHz): 3.98797, 1.64848, 1.37549
Dipole moment mu (Debye): 0.3013
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 974.4734
Zero-point vibrational energy (Hartree): 0.160029
Internal energy at 0 K (Hartree): -348.653147
Internal energy at 298.15 K (Hartree): -348.646284
Enthalpy at 298.15 K (Hartree): -348.64534
Free energy at 298.15 K (Hartree): -348.683754
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1901.019062721
Atomization energy at 298.15 K (kcal/mol): -1913.6006181711
Atomization enthalpy at 298.15 K (kcal/mol): -1924.269526189
Atomization free energy at 298.15 K (kcal/mol): -1771.2263561791