Molecule SMILES: OC12CC(C1)OCC2=O
Rotational constants A, B, C (GHz): 2.48949, 1.95492, 1.33067
Dipole moment mu (Debye): 1.4862
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 955.5321
Zero-point vibrational energy (Hartree): 0.136303
Internal energy at 0 K (Hartree): -458.968591
Internal energy at 298.15 K (Hartree): -458.96109
Enthalpy at 298.15 K (Hartree): -458.960146
Free energy at 298.15 K (Hartree): -459.000622
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1689.2780733421
Atomization energy at 298.15 K (kcal/mol): -1699.680290035
Atomization enthalpy at 298.15 K (kcal/mol): -1709.163206043
Atomization free energy at 298.15 K (kcal/mol): -1572.9818303721