Molecule SMILES: CC12OC1COC2=O
Rotational constants A, B, C (GHz): 2.84012, 2.71508, 1.62716
Dipole moment mu (Debye): 4.2085
Isotropic polarizability alpha (Bohr^3): 57.16
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 779.9254
Zero-point vibrational energy (Hartree): 0.106991
Internal energy at 0 K (Hartree): -419.701608
Internal energy at 298.15 K (Hartree): -419.69473
Enthalpy at 298.15 K (Hartree): -419.693785
Free energy at 298.15 K (Hartree): -419.732593
Heat capacity at 298.15 K (cal/mol K): 25.424
Atomization energy at 0 K (kcal/mol): -1425.9345088571
Atomization energy at 298.15 K (kcal/mol): -1434.0613779161
Atomization enthalpy at 298.15 K (kcal/mol): -1441.765305909
Atomization free energy at 298.15 K (kcal/mol): -1331.47997165