Molecule SMILES: CC(O)C1OC1(C)C=O
Rotational constants A, B, C (GHz): 3.11565, 0.93232, 0.88578
Dipole moment mu (Debye): 2.9539
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1399.9118
Zero-point vibrational energy (Hartree): 0.154641
Internal energy at 0 K (Hartree): -460.155014
Internal energy at 298.15 K (Hartree): -460.144581
Enthalpy at 298.15 K (Hartree): -460.143637
Free energy at 298.15 K (Hartree): -460.191138
Heat capacity at 298.15 K (cal/mol K): 36.772
Atomization energy at 0 K (kcal/mol): -1805.9175637351
Atomization energy at 298.15 K (kcal/mol): -1816.257029528
Atomization enthalpy at 298.15 K (kcal/mol): -1826.925937546
Atomization free energy at 298.15 K (kcal/mol): -1678.8187533301