Molecule SMILES: CC12OCCC1C2O
Rotational constants A, B, C (GHz): 2.58764, 2.37176, 1.79702
Dipole moment mu (Debye): 1.8781
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 838.0361
Zero-point vibrational energy (Hartree): 0.154254
Internal energy at 0 K (Hartree): -384.92912
Internal energy at 298.15 K (Hartree): -384.921582
Enthalpy at 298.15 K (Hartree): -384.920638
Free energy at 298.15 K (Hartree): -384.960478
Heat capacity at 298.15 K (cal/mol K): 29.321
Atomization energy at 0 K (kcal/mol): -1704.6909494001
Atomization energy at 298.15 K (kcal/mol): -1715.958501004
Atomization enthalpy at 298.15 K (kcal/mol): -1726.035040526
Atomization free energy at 298.15 K (kcal/mol): -1583.984573178