Molecule SMILES: CC12CC1(OC2)C1CC1
Rotational constants A, B, C (GHz): 2.9093, 1.26621, 1.16882
Dipole moment mu (Debye): 1.6684
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1193.6227
Zero-point vibrational energy (Hartree): 0.181842
Internal energy at 0 K (Hartree): -387.040887
Internal energy at 298.15 K (Hartree): -387.032095
Enthalpy at 298.15 K (Hartree): -387.031151
Free energy at 298.15 K (Hartree): -387.074393
Heat capacity at 298.15 K (cal/mol K): 33.934
Atomization energy at 0 K (kcal/mol): -2007.310929704
Atomization energy at 298.15 K (kcal/mol): -2020.4584982721
Atomization enthalpy at 298.15 K (kcal/mol): -2032.3133983
Atomization free energy at 298.15 K (kcal/mol): -1865.710386309