Molecule SMILES: OC1CC2C3CC2(C3)C1
Rotational constants A, B, C (GHz): 3.33474, 1.40362, 1.3387
Dipole moment mu (Debye): 1.362
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1058.2738
Zero-point vibrational energy (Hartree): 0.185156
Internal energy at 0 K (Hartree): -387.028799
Internal energy at 298.15 K (Hartree): -387.021425
Enthalpy at 298.15 K (Hartree): -387.02048
Free energy at 298.15 K (Hartree): -387.060364
Heat capacity at 298.15 K (cal/mol K): 31.078
Atomization energy at 0 K (kcal/mol): -1999.725600912
Atomization energy at 298.15 K (kcal/mol): -2013.7629772421
Atomization enthalpy at 298.15 K (kcal/mol): -2025.617249761
Atomization free energy at 298.15 K (kcal/mol): -1856.907062548