Molecule SMILES: C1CC23CCC12CC=C3
Rotational constants A, B, C (GHz): 2.36684, 1.83326, 1.78234
Dipole moment mu (Debye): 0.0948
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 961.305
Zero-point vibrational energy (Hartree): 0.184981
Internal energy at 0 K (Hartree): -349.936782
Internal energy at 298.15 K (Hartree): -349.92947
Enthalpy at 298.15 K (Hartree): -349.928526
Free energy at 298.15 K (Hartree): -349.968289
Heat capacity at 298.15 K (cal/mol K): 30.556
Atomization energy at 0 K (kcal/mol): -2078.659958022
Atomization energy at 298.15 K (kcal/mol): -2092.7368674191
Atomization enthalpy at 298.15 K (kcal/mol): -2104.591767447
Atomization free energy at 298.15 K (kcal/mol): -1936.0610478081