Molecule SMILES: O=CC1CC11CC2OC12
Rotational constants A, B, C (GHz): 3.39028, 1.10307, 1.02592
Dipole moment mu (Debye): 4.4396
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1194.7028
Zero-point vibrational energy (Hartree): 0.134456
Internal energy at 0 K (Hartree): -421.775843
Internal energy at 298.15 K (Hartree): -421.767978
Enthalpy at 298.15 K (Hartree): -421.767034
Free energy at 298.15 K (Hartree): -421.808637
Heat capacity at 298.15 K (cal/mol K): 29.835
Atomization energy at 0 K (kcal/mol): -1705.0028213731
Atomization energy at 298.15 K (kcal/mol): -1715.1772522991
Atomization enthalpy at 298.15 K (kcal/mol): -1724.660168307
Atomization free energy at 298.15 K (kcal/mol): -1589.4413914421