Molecule SMILES: CC12CC3CC(C=C1)C23
Rotational constants A, B, C (GHz): 2.74004, 1.90012, 1.44943
Dipole moment mu (Debye): 0.1626
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 991.1293
Zero-point vibrational energy (Hartree): 0.184873
Internal energy at 0 K (Hartree): -349.945557
Internal energy at 298.15 K (Hartree): -349.938278
Enthalpy at 298.15 K (Hartree): -349.937334
Free energy at 298.15 K (Hartree): -349.976609
Heat capacity at 298.15 K (cal/mol K): 30.85
Atomization energy at 0 K (kcal/mol): -2084.1663494971
Atomization energy at 298.15 K (kcal/mol): -2098.2639666911
Atomization enthalpy at 298.15 K (kcal/mol): -2110.118866719
Atomization free energy at 298.15 K (kcal/mol): -1941.2819226881