Molecule SMILES: CC12OC1C(=O)C2O
Rotational constants A, B, C (GHz): 3.22444, 1.97207, 1.53329
Dipole moment mu (Debye): 3.3734
Isotropic polarizability alpha (Bohr^3): 58.15
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 838.8629
Zero-point vibrational energy (Hartree): 0.105079
Internal energy at 0 K (Hartree): -419.647004
Internal energy at 298.15 K (Hartree): -419.639506
Enthalpy at 298.15 K (Hartree): -419.638562
Free energy at 298.15 K (Hartree): -419.678729
Heat capacity at 298.15 K (cal/mol K): 27.543
Atomization energy at 0 K (kcal/mol): -1391.670007421
Atomization energy at 298.15 K (kcal/mol): -1399.4078209
Atomization enthalpy at 298.15 K (kcal/mol): -1407.112376402
Atomization free energy at 298.15 K (kcal/mol): -1297.679826874