Molecule SMILES: CC12CC(=O)OCC1O2
Rotational constants A, B, C (GHz): 2.75397, 1.5201, 1.13509
Dipole moment mu (Debye): 3.0641
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1075.0406
Zero-point vibrational energy (Hartree): 0.135738
Internal energy at 0 K (Hartree): -458.988716
Internal energy at 298.15 K (Hartree): -458.980795
Enthalpy at 298.15 K (Hartree): -458.979851
Free energy at 298.15 K (Hartree): -459.021283
Heat capacity at 298.15 K (cal/mol K): 30.142
Atomization energy at 0 K (kcal/mol): -1701.9066919671
Atomization energy at 298.15 K (kcal/mol): -1712.04535488
Atomization enthalpy at 298.15 K (kcal/mol): -1721.528270888
Atomization free energy at 298.15 K (kcal/mol): -1585.946793821