Molecule SMILES: CC1OC2CC3C2OC13
Rotational constants A, B, C (GHz): 2.69045, 1.89362, 1.66313
Dipole moment mu (Debye): 2.1003
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 917.4418
Zero-point vibrational energy (Hartree): 0.161335
Internal energy at 0 K (Hartree): -422.985181
Internal energy at 298.15 K (Hartree): -422.978306
Enthalpy at 298.15 K (Hartree): -422.977362
Free energy at 298.15 K (Hartree): -423.016038
Heat capacity at 298.15 K (cal/mol K): 28.705
Atomization energy at 0 K (kcal/mol): -1836.0216805011
Atomization energy at 298.15 K (kcal/mol): -1848.594450825
Atomization enthalpy at 298.15 K (kcal/mol): -1859.263358843
Atomization free energy at 298.15 K (kcal/mol): -1705.8738038651