Molecule SMILES: CC12CC=C3C4C(C14)C23
Rotational constants A, B, C (GHz): 2.69622, 2.33038, 1.59018
Dipole moment mu (Debye): 1.2436
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 890.3966
Zero-point vibrational energy (Hartree): 0.15958
Internal energy at 0 K (Hartree): -348.634802
Internal energy at 298.15 K (Hartree): -348.627959
Enthalpy at 298.15 K (Hartree): -348.627015
Free energy at 298.15 K (Hartree): -348.665256
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1889.507410116
Atomization energy at 298.15 K (kcal/mol): -1902.101515746
Atomization enthalpy at 298.15 K (kcal/mol): -1912.770423764
Atomization free energy at 298.15 K (kcal/mol): -1759.6186946971