Molecule SMILES: O=COCC12CC1OC2
Rotational constants A, B, C (GHz): 4.58343, 0.83448, 0.79986
Dipole moment mu (Debye): 3.2555
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1414.9961
Zero-point vibrational energy (Hartree): 0.134737
Internal energy at 0 K (Hartree): -458.930156
Internal energy at 298.15 K (Hartree): -458.921749
Enthalpy at 298.15 K (Hartree): -458.920805
Free energy at 298.15 K (Hartree): -458.964642
Heat capacity at 298.15 K (cal/mol K): 30.058
Atomization energy at 0 K (kcal/mol): -1665.1597649271
Atomization energy at 298.15 K (kcal/mol): -1674.993458466
Atomization enthalpy at 298.15 K (kcal/mol): -1684.476374474
Atomization free energy at 298.15 K (kcal/mol): -1550.4040565521