Molecule SMILES: CC(C)C1OCC(=O)O1
Rotational constants A, B, C (GHz): 3.03447, 1.14527, 1.0294
Dipole moment mu (Debye): 2.8862
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1245.8812
Zero-point vibrational energy (Hartree): 0.158202
Internal energy at 0 K (Hartree): -460.214515
Internal energy at 298.15 K (Hartree): -460.205422
Enthalpy at 298.15 K (Hartree): -460.204478
Free energy at 298.15 K (Hartree): -460.248751
Heat capacity at 298.15 K (cal/mol K): 33.044
Atomization energy at 0 K (kcal/mol): -1843.2549767441
Atomization energy at 298.15 K (kcal/mol): -1854.435304597
Atomization enthalpy at 298.15 K (kcal/mol): -1865.104212615
Atomization free energy at 298.15 K (kcal/mol): -1714.9714293471