Molecule SMILES: COC(=O)C(C)O
Rotational constants A, B, C (GHz): 4.85359, 1.86769, 1.46739
Dipole moment mu (Debye): 2.7792
Isotropic polarizability alpha (Bohr^3): 54.05
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 837.2155
Zero-point vibrational energy (Hartree): 0.122938
Internal energy at 0 K (Hartree): -382.825717
Internal energy at 298.15 K (Hartree): -382.817421
Enthalpy at 298.15 K (Hartree): -382.816477
Free energy at 298.15 K (Hartree): -382.858645
Heat capacity at 298.15 K (cal/mol K): 28.236
Atomization energy at 0 K (kcal/mol): -1407.319454372
Atomization energy at 298.15 K (kcal/mol): -1415.444440904
Atomization enthalpy at 298.15 K (kcal/mol): -1423.74261992
Atomization free energy at 298.15 K (kcal/mol): -1309.8403237851