Molecule SMILES: CC1(O)C2(C)COC12C
Rotational constants A, B, C (GHz): 1.83267, 1.63964, 1.58843
Dipole moment mu (Debye): 0.818
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1085.9669
Zero-point vibrational energy (Hartree): 0.179313
Internal energy at 0 K (Hartree): -424.193994
Internal energy at 298.15 K (Hartree): -424.184023
Enthalpy at 298.15 K (Hartree): -424.183078
Free energy at 298.15 K (Hartree): -424.227737
Heat capacity at 298.15 K (cal/mol K): 37.837
Atomization energy at 0 K (kcal/mol): -1966.711097404
Atomization energy at 298.15 K (kcal/mol): -1979.1182053521
Atomization enthalpy at 298.15 K (kcal/mol): -1990.972477871
Atomization free energy at 298.15 K (kcal/mol): -1825.00324997