Molecule SMILES: O=C1OC2CCOCC12
Rotational constants A, B, C (GHz): 2.91234, 1.5347, 1.20797
Dipole moment mu (Debye): 3.2598
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1028.9472
Zero-point vibrational energy (Hartree): 0.138377
Internal energy at 0 K (Hartree): -458.992446
Internal energy at 298.15 K (Hartree): -458.985158
Enthalpy at 298.15 K (Hartree): -458.984214
Free energy at 298.15 K (Hartree): -459.024875
Heat capacity at 298.15 K (cal/mol K): 27.615
Atomization energy at 0 K (kcal/mol): -1704.247300537
Atomization energy at 298.15 K (kcal/mol): -1714.7831766471
Atomization enthalpy at 298.15 K (kcal/mol): -1724.266092655
Atomization free energy at 298.15 K (kcal/mol): -1588.2008061491