Molecule SMILES: O=C1CC2OC1C(=O)O2
Rotational constants A, B, C (GHz): 2.61753, 1.89403, 1.4512
Dipole moment mu (Debye): 3.5331
Isotropic polarizability alpha (Bohr^3): 56.98
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 877.6948
Zero-point vibrational energy (Hartree): 0.09024
Internal energy at 0 K (Hartree): -493.747478
Internal energy at 298.15 K (Hartree): -493.741113
Enthalpy at 298.15 K (Hartree): -493.740169
Free energy at 298.15 K (Hartree): -493.778486
Heat capacity at 298.15 K (cal/mol K): 24.61
Atomization energy at 0 K (kcal/mol): -1414.5370628901
Atomization energy at 298.15 K (kcal/mol): -1422.097291322
Atomization enthalpy at 298.15 K (kcal/mol): -1429.20822331
Atomization free energy at 298.15 K (kcal/mol): -1324.084778085