Molecule SMILES: C1OC11C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.46442, 1.61488, 1.47347
Dipole moment mu (Debye): 1.6163
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 928.8219
Zero-point vibrational energy (Hartree): 0.13687
Internal energy at 0 K (Hartree): -421.744466
Internal energy at 298.15 K (Hartree): -421.737904
Enthalpy at 298.15 K (Hartree): -421.73696
Free energy at 298.15 K (Hartree): -421.775277
Heat capacity at 298.15 K (cal/mol K): 26.862
Atomization energy at 0 K (kcal/mol): -1685.3134714801
Atomization energy at 298.15 K (kcal/mol): -1696.305546633
Atomization enthalpy at 298.15 K (kcal/mol): -1705.788462641
Atomization free energy at 298.15 K (kcal/mol): -1568.507691202