Molecule SMILES: C1CC2(C1)COC(=O)O2
Rotational constants A, B, C (GHz): 4.13575, 1.17259, 1.0837
Dipole moment mu (Debye): 5.2948
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1136.2186
Zero-point vibrational energy (Hartree): 0.137172
Internal energy at 0 K (Hartree): -459.009477
Internal energy at 298.15 K (Hartree): -459.001961
Enthalpy at 298.15 K (Hartree): -459.001017
Free energy at 298.15 K (Hartree): -459.042089
Heat capacity at 298.15 K (cal/mol K): 28.323
Atomization energy at 0 K (kcal/mol): -1714.9344063161
Atomization energy at 298.15 K (kcal/mol): -1725.3272103741
Atomization enthalpy at 298.15 K (kcal/mol): -1734.810126382
Atomization free energy at 298.15 K (kcal/mol): -1599.002746075