Molecule SMILES: OCC12OC1CCC2=O
Rotational constants A, B, C (GHz): 2.5374, 1.60159, 1.19467
Dipole moment mu (Debye): 2.6442
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1057.0325
Zero-point vibrational energy (Hartree): 0.135956
Internal energy at 0 K (Hartree): -458.971406
Internal energy at 298.15 K (Hartree): -458.963341
Enthalpy at 298.15 K (Hartree): -458.962396
Free energy at 298.15 K (Hartree): -459.004183
Heat capacity at 298.15 K (cal/mol K): 30.458
Atomization energy at 0 K (kcal/mol): -1691.0445111771
Atomization energy at 298.15 K (kcal/mol): -1701.092812794
Atomization enthalpy at 298.15 K (kcal/mol): -1710.575101293
Atomization free energy at 298.15 K (kcal/mol): -1575.2163899211