Molecule SMILES: CC1OC2CC(=O)OC12
Rotational constants A, B, C (GHz): 2.91172, 1.50804, 1.24341
Dipole moment mu (Debye): 3.5222
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1036.1379
Zero-point vibrational energy (Hartree): 0.13644
Internal energy at 0 K (Hartree): -458.999127
Internal energy at 298.15 K (Hartree): -458.991491
Enthalpy at 298.15 K (Hartree): -458.990547
Free energy at 298.15 K (Hartree): -459.031688
Heat capacity at 298.15 K (cal/mol K): 28.878
Atomization energy at 0 K (kcal/mol): -1708.4396881661
Atomization energy at 298.15 K (kcal/mol): -1718.757191144
Atomization enthalpy at 298.15 K (kcal/mol): -1728.240107152
Atomization free energy at 298.15 K (kcal/mol): -1592.476024966