Molecule SMILES: O=C1CC2OC1CC2=O
Rotational constants A, B, C (GHz): 3.04614, 1.47402, 1.44326
Dipole moment mu (Debye): 0.9519
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 944.0619
Zero-point vibrational energy (Hartree): 0.113287
Internal energy at 0 K (Hartree): -457.80237
Internal energy at 298.15 K (Hartree): -457.795537
Enthalpy at 298.15 K (Hartree): -457.794592
Free energy at 298.15 K (Hartree): -457.833832
Heat capacity at 298.15 K (cal/mol K): 26.755
Atomization energy at 0 K (kcal/mol): -1585.3155197671
Atomization energy at 298.15 K (kcal/mol): -1594.3598069841
Atomization enthalpy at 298.15 K (kcal/mol): -1602.6561034731
Atomization free energy at 298.15 K (kcal/mol): -1482.033185948