Molecule SMILES: CC12CC34CC=C(C13)C24
Rotational constants A, B, C (GHz): 3.78892, 1.61275, 1.37922
Dipole moment mu (Debye): 1.4429
Isotropic polarizability alpha (Bohr^3): 97.02
HOMO energy (Hartree): -0.1575
LUMO energy (Hartree): -0.0912
HOMO-LUMO gap (Hartree): 0.0663
Electronic spatial extent r2 (Bohr^2): 987.1182
Zero-point vibrational energy (Hartree): 0.156184
Internal energy at 0 K (Hartree): -348.566447
Internal energy at 298.15 K (Hartree): -348.558725
Enthalpy at 298.15 K (Hartree): -348.557781
Free energy at 298.15 K (Hartree): -348.597729
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -1846.614032421
Atomization energy at 298.15 K (kcal/mol): -1858.6565576401
Atomization enthalpy at 298.15 K (kcal/mol): -1869.325465658
Atomization free energy at 298.15 K (kcal/mol): -1717.2448944541