Molecule SMILES: OC1CC1C1C2CCC12
Rotational constants A, B, C (GHz): 3.63078, 1.0232, 0.95429
Dipole moment mu (Debye): 1.192
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1325.4195
Zero-point vibrational energy (Hartree): 0.183165
Internal energy at 0 K (Hartree): -387.034752
Internal energy at 298.15 K (Hartree): -387.02628
Enthalpy at 298.15 K (Hartree): -387.025335
Free energy at 298.15 K (Hartree): -387.068462
Heat capacity at 298.15 K (cal/mol K): 33.196
Atomization energy at 0 K (kcal/mol): -2003.4611619891
Atomization energy at 298.15 K (kcal/mol): -2016.8095334371
Atomization enthalpy at 298.15 K (kcal/mol): -2028.663805956
Atomization free energy at 298.15 K (kcal/mol): -1861.98863043