Molecule SMILES: O=C1OCC2OC3C2C13
Rotational constants A, B, C (GHz): 3.00194, 1.87683, 1.42832
Dipole moment mu (Debye): 4.8801
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 890.4943
Zero-point vibrational energy (Hartree): 0.114365
Internal energy at 0 K (Hartree): -457.75423
Internal energy at 298.15 K (Hartree): -457.747769
Enthalpy at 298.15 K (Hartree): -457.746825
Free energy at 298.15 K (Hartree): -457.785214
Heat capacity at 298.15 K (cal/mol K): 25.425
Atomization energy at 0 K (kcal/mol): -1555.1072365071
Atomization energy at 298.15 K (kcal/mol): -1564.3849570721
Atomization enthalpy at 298.15 K (kcal/mol): -1572.68188107
Atomization free energy at 298.15 K (kcal/mol): -1451.5249533861