Molecule SMILES: OCC12OC1CC2=O
Rotational constants A, B, C (GHz): 3.21747, 2.02228, 1.415
Dipole moment mu (Debye): 3.3241
Isotropic polarizability alpha (Bohr^3): 58.04
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 856.0567
Zero-point vibrational energy (Hartree): 0.105531
Internal energy at 0 K (Hartree): -419.64112
Internal energy at 298.15 K (Hartree): -419.633693
Enthalpy at 298.15 K (Hartree): -419.632749
Free energy at 298.15 K (Hartree): -419.673288
Heat capacity at 298.15 K (cal/mol K): 26.843
Atomization energy at 0 K (kcal/mol): -1387.9777444651
Atomization energy at 298.15 K (kcal/mol): -1395.760111083
Atomization enthalpy at 298.15 K (kcal/mol): -1403.464666585
Atomization free energy at 298.15 K (kcal/mol): -1294.265550405