Molecule SMILES: CC12OC1C1(CO)OC21
Rotational constants A, B, C (GHz): 3.87922, 1.11637, 1.073
Dipole moment mu (Debye): 2.9801
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1181.0261
Zero-point vibrational energy (Hartree): 0.132963
Internal energy at 0 K (Hartree): -458.865612
Internal energy at 298.15 K (Hartree): -458.857094
Enthalpy at 298.15 K (Hartree): -458.85615
Free energy at 298.15 K (Hartree): -458.898866
Heat capacity at 298.15 K (cal/mol K): 32.057
Atomization energy at 0 K (kcal/mol): -1624.6578240311
Atomization energy at 298.15 K (kcal/mol): -1634.4218640711
Atomization enthalpy at 298.15 K (kcal/mol): -1643.9047800791
Atomization free energy at 298.15 K (kcal/mol): -1509.1290245681