Molecule SMILES: COC1C2CC2C11CC1
Rotational constants A, B, C (GHz): 2.37941, 1.54888, 1.13251
Dipole moment mu (Debye): 1.1849
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1171.7444
Zero-point vibrational energy (Hartree): 0.182111
Internal energy at 0 K (Hartree): -387.034345
Internal energy at 298.15 K (Hartree): -387.025648
Enthalpy at 298.15 K (Hartree): -387.024704
Free energy at 298.15 K (Hartree): -387.067683
Heat capacity at 298.15 K (cal/mol K): 33.523
Atomization energy at 0 K (kcal/mol): -2003.205765826
Atomization energy at 298.15 K (kcal/mol): -2016.412947749
Atomization enthalpy at 298.15 K (kcal/mol): -2028.267847777
Atomization free energy at 298.15 K (kcal/mol): -1861.4998009191