Molecule SMILES: O=C1OCC1C1CCO1
Rotational constants A, B, C (GHz): 3.5195, 1.12322, 0.89689
Dipole moment mu (Debye): 2.7818
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1255.4903
Zero-point vibrational energy (Hartree): 0.13637
Internal energy at 0 K (Hartree): -458.963965
Internal energy at 298.15 K (Hartree): -458.955837
Enthalpy at 298.15 K (Hartree): -458.954893
Free energy at 298.15 K (Hartree): -458.998224
Heat capacity at 298.15 K (cal/mol K): 28.724
Atomization energy at 0 K (kcal/mol): -1686.3752167081
Atomization energy at 298.15 K (kcal/mol): -1696.383985258
Atomization enthalpy at 298.15 K (kcal/mol): -1705.8669012661
Atomization free energy at 298.15 K (kcal/mol): -1571.47706379