Molecule SMILES: CC12CC(C1)C1(CC1)C2
Rotational constants A, B, C (GHz): 3.42618, 1.2855, 1.21161
Dipole moment mu (Debye): 0.2535
Isotropic polarizability alpha (Bohr^3): 89.87
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3475
Electronic spatial extent r2 (Bohr^2): 1171.3948
Zero-point vibrational energy (Hartree): 0.207419
Internal energy at 0 K (Hartree): -351.142529
Internal energy at 298.15 K (Hartree): -351.134448
Enthalpy at 298.15 K (Hartree): -351.133504
Free energy at 298.15 K (Hartree): -351.174471
Heat capacity at 298.15 K (cal/mol K): 33.842
Atomization energy at 0 K (kcal/mol): -2207.4254323311
Atomization energy at 298.15 K (kcal/mol): -2222.7968927951
Atomization enthalpy at 298.15 K (kcal/mol): -2235.837784833
Atomization free energy at 298.15 K (kcal/mol): -2051.72852676