Molecule SMILES: OCC1C2COC(=O)C12
Rotational constants A, B, C (GHz): 2.29963, 1.60547, 1.24103
Dipole moment mu (Debye): 4.312
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1048.7515
Zero-point vibrational energy (Hartree): 0.137273
Internal energy at 0 K (Hartree): -458.985874
Internal energy at 298.15 K (Hartree): -458.977936
Enthalpy at 298.15 K (Hartree): -458.976992
Free energy at 298.15 K (Hartree): -459.018956
Heat capacity at 298.15 K (cal/mol K): 29.661
Atomization energy at 0 K (kcal/mol): -1700.1233113891
Atomization energy at 298.15 K (kcal/mol): -1710.251306649
Atomization enthalpy at 298.15 K (kcal/mol): -1719.734222657
Atomization free energy at 298.15 K (kcal/mol): -1584.4865803781