Molecule SMILES: CC1CC2C(O)C12C
Rotational constants A, B, C (GHz): 2.24007, 2.17287, 1.75713
Dipole moment mu (Debye): 1.4761
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 919.8137
Zero-point vibrational energy (Hartree): 0.176349
Internal energy at 0 K (Hartree): -348.979661
Internal energy at 298.15 K (Hartree): -348.971165
Enthalpy at 298.15 K (Hartree): -348.970221
Free energy at 298.15 K (Hartree): -349.011783
Heat capacity at 298.15 K (cal/mol K): 32.801
Atomization energy at 0 K (kcal/mol): -1872.7391146181
Atomization energy at 298.15 K (kcal/mol): -1885.1832455971
Atomization enthalpy at 298.15 K (kcal/mol): -1896.445777129
Atomization free energy at 298.15 K (kcal/mol): -1739.397217172