Molecule SMILES: O=CC12OC3CCC1C23
Rotational constants A, B, C (GHz): 3.92073, 1.37229, 1.22105
Dipole moment mu (Debye): 3.0035
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1032.5502
Zero-point vibrational energy (Hartree): 0.136617
Internal energy at 0 K (Hartree): -421.806991
Internal energy at 298.15 K (Hartree): -421.799807
Enthalpy at 298.15 K (Hartree): -421.798863
Free energy at 298.15 K (Hartree): -421.838678
Heat capacity at 298.15 K (cal/mol K): 27.974
Atomization energy at 0 K (kcal/mol): -1724.548471705
Atomization energy at 298.15 K (kcal/mol): -1735.15023626
Atomization enthalpy at 298.15 K (kcal/mol): -1744.633152268
Atomization free energy at 298.15 K (kcal/mol): -1608.292389311