Molecule SMILES: CC12CC1OC21CC1O
Rotational constants A, B, C (GHz): 2.64206, 1.56527, 1.20994
Dipole moment mu (Debye): 1.5121
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1081.3952
Zero-point vibrational energy (Hartree): 0.157124
Internal energy at 0 K (Hartree): -422.959008
Internal energy at 298.15 K (Hartree): -422.950341
Enthalpy at 298.15 K (Hartree): -422.949397
Free energy at 298.15 K (Hartree): -422.991787
Heat capacity at 298.15 K (cal/mol K): 33.772
Atomization energy at 0 K (kcal/mol): -1819.5978874441
Atomization energy at 298.15 K (kcal/mol): -1831.04616164
Atomization enthalpy at 298.15 K (kcal/mol): -1841.715069658
Atomization free energy at 298.15 K (kcal/mol): -1690.656083106