Molecule SMILES: OC12COC1C2(O)C=O
Rotational constants A, B, C (GHz): 2.61409, 1.6827, 1.27828
Dipole moment mu (Debye): 1.5424
Isotropic polarizability alpha (Bohr^3): 63
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 973.6281
Zero-point vibrational energy (Hartree): 0.110247
Internal energy at 0 K (Hartree): -494.850433
Internal energy at 298.15 K (Hartree): -494.842516
Enthalpy at 298.15 K (Hartree): -494.841572
Free energy at 298.15 K (Hartree): -494.882474
Heat capacity at 298.15 K (cal/mol K): 30.47
Atomization energy at 0 K (kcal/mol): -1478.7996320711
Atomization energy at 298.15 K (kcal/mol): -1487.163072023
Atomization enthalpy at 298.15 K (kcal/mol): -1495.459996021
Atomization free energy at 298.15 K (kcal/mol): -1375.6246022911