Molecule SMILES: CC1(COC(=O)OC1)O
Rotational constants A, B, C (GHz): 3.45823, 1.26148, 1.14589
Dipole moment mu (Debye): 4.8256
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1099.8563
Zero-point vibrational energy (Hartree): 0.135161
Internal energy at 0 K (Hartree): -496.143731
Internal energy at 298.15 K (Hartree): -496.135098
Enthalpy at 298.15 K (Hartree): -496.134154
Free energy at 298.15 K (Hartree): -496.177279
Heat capacity at 298.15 K (cal/mol K): 31.83
Atomization energy at 0 K (kcal/mol): -1662.5041468391
Atomization energy at 298.15 K (kcal/mol): -1672.1953958351
Atomization enthalpy at 298.15 K (kcal/mol): -1681.6783118431
Atomization free energy at 298.15 K (kcal/mol): -1546.90381135