Molecule SMILES: CC(C)OC(=O)C1CO1
Rotational constants A, B, C (GHz): 2.81559, 1.03097, 0.89918
Dipole moment mu (Debye): 1.9929
Isotropic polarizability alpha (Bohr^3): 73.0
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1383.8329
Zero-point vibrational energy (Hartree): 0.156485
Internal energy at 0 K (Hartree): -460.179114
Internal energy at 298.15 K (Hartree): -460.169302
Enthalpy at 298.15 K (Hartree): -460.168358
Free energy at 298.15 K (Hartree): -460.214809
Heat capacity at 298.15 K (cal/mol K): 34.625
Atomization energy at 0 K (kcal/mol): -1821.0405306351
Atomization energy at 298.15 K (kcal/mol): -1831.7696795171
Atomization enthalpy at 298.15 K (kcal/mol): -1842.4385875351
Atomization free energy at 298.15 K (kcal/mol): -1693.672518869