Molecule SMILES: CC12CC3=CCC1(C)C23
Rotational constants A, B, C (GHz): 2.33914, 2.08429, 1.30848
Dipole moment mu (Debye): 1.2146
Isotropic polarizability alpha (Bohr^3): 90.13
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1039.5819
Zero-point vibrational energy (Hartree): 0.181807
Internal energy at 0 K (Hartree): -349.86258
Internal energy at 298.15 K (Hartree): -349.854246
Enthalpy at 298.15 K (Hartree): -349.853302
Free energy at 298.15 K (Hartree): -349.894668
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -2032.097535204
Atomization energy at 298.15 K (kcal/mol): -2045.5331304031
Atomization enthalpy at 298.15 K (kcal/mol): -2057.388030431
Atomization free energy at 298.15 K (kcal/mol): -1889.8632077191