Molecule SMILES: CC1OCC2(O)CC12
Rotational constants A, B, C (GHz): 4.11471, 1.70356, 1.43494
Dipole moment mu (Debye): 1.5656
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 914.5152
Zero-point vibrational energy (Hartree): 0.153666
Internal energy at 0 K (Hartree): -384.932306
Internal energy at 298.15 K (Hartree): -384.924694
Enthalpy at 298.15 K (Hartree): -384.92375
Free energy at 298.15 K (Hartree): -384.963648
Heat capacity at 298.15 K (cal/mol K): 29.818
Atomization energy at 0 K (kcal/mol): -1706.690193074
Atomization energy at 298.15 K (kcal/mol): -1717.911309012
Atomization enthalpy at 298.15 K (kcal/mol): -1727.987848534
Atomization free energy at 298.15 K (kcal/mol): -1585.973776708