Molecule SMILES: OC12CC(C1)C(=O)OC2
Rotational constants A, B, C (GHz): 3.53447, 1.42836, 1.22046
Dipole moment mu (Debye): 3.948
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1015.3067
Zero-point vibrational energy (Hartree): 0.137114
Internal energy at 0 K (Hartree): -458.990848
Internal energy at 298.15 K (Hartree): -458.983397
Enthalpy at 298.15 K (Hartree): -458.982453
Free energy at 298.15 K (Hartree): -459.022489
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1703.2445411551
Atomization energy at 298.15 K (kcal/mol): -1713.6781332981
Atomization enthalpy at 298.15 K (kcal/mol): -1723.1610493061
Atomization free energy at 298.15 K (kcal/mol): -1586.703569675