Molecule SMILES: CC1OC1C(CO)CO
Rotational constants A, B, C (GHz): 2.30568, 1.08093, 0.91571
Dipole moment mu (Debye): 3.6803
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1382.2162
Zero-point vibrational energy (Hartree): 0.181022
Internal energy at 0 K (Hartree): -461.332708
Internal energy at 298.15 K (Hartree): -461.322602
Enthalpy at 298.15 K (Hartree): -461.321657
Free energy at 298.15 K (Hartree): -461.367895
Heat capacity at 298.15 K (cal/mol K): 37.044
Atomization energy at 0 K (kcal/mol): -1917.0795280671
Atomization energy at 298.15 K (kcal/mol): -1929.4012947911
Atomization enthalpy at 298.15 K (kcal/mol): -1941.2555673101
Atomization free energy at 298.15 K (kcal/mol): -1776.0217799571