Molecule SMILES: CC(=O)C1COC1CO
Rotational constants A, B, C (GHz): 2.4187, 1.19851, 0.9846
Dipole moment mu (Debye): 3.276
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1270.2108
Zero-point vibrational energy (Hartree): 0.157417
Internal energy at 0 K (Hartree): -460.154836
Internal energy at 298.15 K (Hartree): -460.14518
Enthalpy at 298.15 K (Hartree): -460.144236
Free energy at 298.15 K (Hartree): -460.19056
Heat capacity at 298.15 K (cal/mol K): 34.033
Atomization energy at 0 K (kcal/mol): -1805.8058671331
Atomization energy at 298.15 K (kcal/mol): -1816.632907419
Atomization enthalpy at 298.15 K (kcal/mol): -1827.301815437
Atomization free energy at 298.15 K (kcal/mol): -1678.4560531281