Molecule SMILES: O=C1CCC11CC2OC12
Rotational constants A, B, C (GHz): 2.9747, 1.49196, 1.26096
Dipole moment mu (Debye): 4.1726
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1031.6342
Zero-point vibrational energy (Hartree): 0.134968
Internal energy at 0 K (Hartree): -421.787218
Internal energy at 298.15 K (Hartree): -421.779544
Enthalpy at 298.15 K (Hartree): -421.7786
Free energy at 298.15 K (Hartree): -421.819774
Heat capacity at 298.15 K (cal/mol K): 29.308
Atomization energy at 0 K (kcal/mol): -1712.1407362481
Atomization energy at 298.15 K (kcal/mol): -1722.435021393
Atomization enthalpy at 298.15 K (kcal/mol): -1731.917937401
Atomization free energy at 298.15 K (kcal/mol): -1596.429959175