Molecule SMILES: OC1CC2C3CC2C1C3
Rotational constants A, B, C (GHz): 3.26042, 1.5225, 1.49384
Dipole moment mu (Debye): 1.3496
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 995.9856
Zero-point vibrational energy (Hartree): 0.186744
Internal energy at 0 K (Hartree): -387.09153
Internal energy at 298.15 K (Hartree): -387.084641
Enthalpy at 298.15 K (Hartree): -387.083697
Free energy at 298.15 K (Hartree): -387.122359
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -2039.089867991
Atomization energy at 298.15 K (kcal/mol): -2053.4315861861
Atomization enthalpy at 298.15 K (kcal/mol): -2065.286486214
Atomization free energy at 298.15 K (kcal/mol): -1895.809483003