Molecule SMILES: CC1(CO1)C1CC2CC12
Rotational constants A, B, C (GHz): 3.01834, 1.35085, 1.20777
Dipole moment mu (Debye): 1.7996
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1136.0578
Zero-point vibrational energy (Hartree): 0.182412
Internal energy at 0 K (Hartree): -387.042913
Internal energy at 298.15 K (Hartree): -387.034476
Enthalpy at 298.15 K (Hartree): -387.033532
Free energy at 298.15 K (Hartree): -387.075827
Heat capacity at 298.15 K (cal/mol K): 33.221
Atomization energy at 0 K (kcal/mol): -2008.582262938
Atomization energy at 298.15 K (kcal/mol): -2021.952597201
Atomization enthalpy at 298.15 K (kcal/mol): -2033.807497229
Atomization free energy at 298.15 K (kcal/mol): -1866.610234215