Molecule SMILES: OCC12CC(C1)C(=O)O2
Rotational constants A, B, C (GHz): 3.12514, 1.37033, 1.16303
Dipole moment mu (Debye): 3.4632
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1073.1011
Zero-point vibrational energy (Hartree): 0.136932
Internal energy at 0 K (Hartree): -458.977602
Internal energy at 298.15 K (Hartree): -458.970048
Enthalpy at 298.15 K (Hartree): -458.969104
Free energy at 298.15 K (Hartree): -459.009748
Heat capacity at 298.15 K (cal/mol K): 29.459
Atomization energy at 0 K (kcal/mol): -1694.9325569411
Atomization energy at 298.15 K (kcal/mol): -1705.3015156571
Atomization enthalpy at 298.15 K (kcal/mol): -1714.784431665
Atomization free energy at 298.15 K (kcal/mol): -1578.708477506