Molecule SMILES: CC1OCC2OC3C2C13
Rotational constants A, B, C (GHz): 2.77611, 1.79606, 1.4214
Dipole moment mu (Debye): 2.4209
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 978.0468
Zero-point vibrational energy (Hartree): 0.160635
Internal energy at 0 K (Hartree): -422.984467
Internal energy at 298.15 K (Hartree): -422.977187
Enthalpy at 298.15 K (Hartree): -422.976243
Free energy at 298.15 K (Hartree): -423.01597
Heat capacity at 298.15 K (cal/mol K): 29.433
Atomization energy at 0 K (kcal/mol): -1835.5736390751
Atomization energy at 298.15 K (kcal/mol): -1847.8922682541
Atomization enthalpy at 298.15 K (kcal/mol): -1858.561176272
Atomization free energy at 298.15 K (kcal/mol): -1705.831133253