Molecule SMILES: OC1C2OC(=O)C12C=O
Rotational constants A, B, C (GHz): 2.36746, 1.58941, 1.20598
Dipole moment mu (Debye): 4.9618
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1008.6234
Zero-point vibrational energy (Hartree): 0.087042
Internal energy at 0 K (Hartree): -493.688637
Internal energy at 298.15 K (Hartree): -493.680826
Enthalpy at 298.15 K (Hartree): -493.679882
Free energy at 298.15 K (Hartree): -493.721371
Heat capacity at 298.15 K (cal/mol K): 28.154
Atomization energy at 0 K (kcal/mol): -1377.6138058211
Atomization energy at 298.15 K (kcal/mol): -1384.266656239
Atomization enthalpy at 298.15 K (kcal/mol): -1391.377588227
Atomization free energy at 298.15 K (kcal/mol): -1288.2446015501