Molecule SMILES: O=CC1COC(O1)C=O
Rotational constants A, B, C (GHz): 3.52869, 1.10234, 0.98667
Dipole moment mu (Debye): 4.8937
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1181.2235
Zero-point vibrational energy (Hartree): 0.110089
Internal energy at 0 K (Hartree): -494.898269
Internal energy at 298.15 K (Hartree): -494.889774
Enthalpy at 298.15 K (Hartree): -494.88883
Free energy at 298.15 K (Hartree): -494.932876
Heat capacity at 298.15 K (cal/mol K): 28.922
Atomization energy at 0 K (kcal/mol): -1508.8171525951
Atomization energy at 298.15 K (kcal/mol): -1516.817892345
Atomization enthalpy at 298.15 K (kcal/mol): -1525.114816343
Atomization free energy at 298.15 K (kcal/mol): -1407.252310909