Molecule SMILES: O=CC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.48986, 1.75145, 1.73513
Dipole moment mu (Debye): 3.4521
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 808.9747
Zero-point vibrational energy (Hartree): 0.131352
Internal energy at 0 K (Hartree): -383.719539
Internal energy at 298.15 K (Hartree): -383.71306
Enthalpy at 298.15 K (Hartree): -383.712116
Free energy at 298.15 K (Hartree): -383.750361
Heat capacity at 298.15 K (cal/mol K): 24.997
Atomization energy at 0 K (kcal/mol): -1573.519605585
Atomization energy at 298.15 K (kcal/mol): -1583.674583732
Atomization enthalpy at 298.15 K (kcal/mol): -1592.565131244
Atomization free energy at 298.15 K (kcal/mol): -1465.847846311