Molecule SMILES: C1OC11C2OC3CC2C13
Rotational constants A, B, C (GHz): 4.09337, 1.52524, 1.41229
Dipole moment mu (Debye): 1.234
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 942.9084
Zero-point vibrational energy (Hartree): 0.137433
Internal energy at 0 K (Hartree): -421.746621
Internal energy at 298.15 K (Hartree): -421.740283
Enthalpy at 298.15 K (Hartree): -421.739339
Free energy at 298.15 K (Hartree): -421.777147
Heat capacity at 298.15 K (cal/mol K): 26.497
Atomization energy at 0 K (kcal/mol): -1686.6657533751
Atomization energy at 298.15 K (kcal/mol): -1697.798390544
Atomization enthalpy at 298.15 K (kcal/mol): -1707.281306552
Atomization free energy at 298.15 K (kcal/mol): -1569.6811330321