Molecule SMILES: OC1CC2(CC12)C1CC1
Rotational constants A, B, C (GHz): 3.95465, 1.02888, 0.95192
Dipole moment mu (Debye): 1.3762
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1312.4399
Zero-point vibrational energy (Hartree): 0.182733
Internal energy at 0 K (Hartree): -387.043597
Internal energy at 298.15 K (Hartree): -387.034977
Enthalpy at 298.15 K (Hartree): -387.034033
Free energy at 298.15 K (Hartree): -387.07701
Heat capacity at 298.15 K (cal/mol K): 33.824
Atomization energy at 0 K (kcal/mol): -2009.011479094
Atomization energy at 298.15 K (kcal/mol): -2022.2669792101
Atomization enthalpy at 298.15 K (kcal/mol): -2034.121879238
Atomization free energy at 298.15 K (kcal/mol): -1867.352577362