Molecule SMILES: CC1OC2C(CO)C2O1
Rotational constants A, B, C (GHz): 2.47685, 1.53008, 1.25374
Dipole moment mu (Debye): 2.3805
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1080.882
Zero-point vibrational energy (Hartree): 0.1592
Internal energy at 0 K (Hartree): -460.137178
Internal energy at 298.15 K (Hartree): -460.128758
Enthalpy at 298.15 K (Hartree): -460.127814
Free energy at 298.15 K (Hartree): -460.170457
Heat capacity at 298.15 K (cal/mol K): 32.061
Atomization energy at 0 K (kcal/mol): -1794.7253132111
Atomization energy at 298.15 K (kcal/mol): -1806.3279546211
Atomization enthalpy at 298.15 K (kcal/mol): -1816.9968626391
Atomization free energy at 298.15 K (kcal/mol): -1665.841239701