Molecule SMILES: CC12CC1OC1CC21O
Rotational constants A, B, C (GHz): 2.20935, 2.06565, 1.375
Dipole moment mu (Debye): 2.1092
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 993.7624
Zero-point vibrational energy (Hartree): 0.158381
Internal energy at 0 K (Hartree): -422.986708
Internal energy at 298.15 K (Hartree): -422.978585
Enthalpy at 298.15 K (Hartree): -422.977641
Free energy at 298.15 K (Hartree): -423.018635
Heat capacity at 298.15 K (cal/mol K): 32.895
Atomization energy at 0 K (kcal/mol): -1836.9798867441
Atomization energy at 298.15 K (kcal/mol): -1848.769525836
Atomization enthalpy at 298.15 K (kcal/mol): -1859.438433854
Atomization free energy at 298.15 K (kcal/mol): -1707.503444738