Molecule SMILES: OC12CC3C(C1)C3OC2
Rotational constants A, B, C (GHz): 2.77963, 1.8368, 1.57411
Dipole moment mu (Debye): 1.2073
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 921.388
Zero-point vibrational energy (Hartree): 0.161929
Internal energy at 0 K (Hartree): -423.025737
Internal energy at 298.15 K (Hartree): -423.018671
Enthalpy at 298.15 K (Hartree): -423.017727
Free energy at 298.15 K (Hartree): -423.056749
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -1861.4709355051
Atomization energy at 298.15 K (kcal/mol): -1873.9238516101
Atomization enthalpy at 298.15 K (kcal/mol): -1884.592759628
Atomization free energy at 298.15 K (kcal/mol): -1731.4203227641