Molecule SMILES: CC1OC2(C=O)C(O)C12
Rotational constants A, B, C (GHz): 2.80826, 1.33611, 1.10015
Dipole moment mu (Debye): 3.3852
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1132.5219
Zero-point vibrational energy (Hartree): 0.133848
Internal energy at 0 K (Hartree): -458.924602
Internal energy at 298.15 K (Hartree): -458.91607
Enthalpy at 298.15 K (Hartree): -458.915126
Free energy at 298.15 K (Hartree): -458.957692
Heat capacity at 298.15 K (cal/mol K): 31.908
Atomization energy at 0 K (kcal/mol): -1661.6745799411
Atomization energy at 298.15 K (kcal/mol): -1671.429834855
Atomization enthalpy at 298.15 K (kcal/mol): -1680.912750863
Atomization free energy at 298.15 K (kcal/mol): -1546.042869002