Molecule SMILES: CC12CC1(O)C1OC1C2
Rotational constants A, B, C (GHz): 2.41511, 1.81425, 1.40797
Dipole moment mu (Debye): 1.35
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 996.5887
Zero-point vibrational energy (Hartree): 0.159095
Internal energy at 0 K (Hartree): -423.007899
Internal energy at 298.15 K (Hartree): -422.999871
Enthalpy at 298.15 K (Hartree): -422.998927
Free energy at 298.15 K (Hartree): -423.039824
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -1850.2774299631
Atomization energy at 298.15 K (kcal/mol): -1862.12668241
Atomization enthalpy at 298.15 K (kcal/mol): -1872.795590428
Atomization free energy at 298.15 K (kcal/mol): -1720.799732939