Molecule SMILES: OC12CC(=O)C3C1OC23
Rotational constants A, B, C (GHz): 3.22968, 1.6468, 1.24607
Dipole moment mu (Debye): 2.1159
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 953.667
Zero-point vibrational energy (Hartree): 0.111853
Internal energy at 0 K (Hartree): -457.710126
Internal energy at 298.15 K (Hartree): -457.703141
Enthalpy at 298.15 K (Hartree): -457.702196
Free energy at 298.15 K (Hartree): -457.741352
Heat capacity at 298.15 K (cal/mol K): 27.864
Atomization energy at 0 K (kcal/mol): -1527.4315795711
Atomization energy at 298.15 K (kcal/mol): -1536.3804854201
Atomization enthalpy at 298.15 K (kcal/mol): -1544.6767819091
Atomization free energy at 298.15 K (kcal/mol): -1424.001153628