Molecule SMILES: CC1(O)C2CC(=O)OC12
Rotational constants A, B, C (GHz): 3.60547, 1.21125, 1.18083
Dipole moment mu (Debye): 3.2102
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1089.2411
Zero-point vibrational energy (Hartree): 0.135033
Internal energy at 0 K (Hartree): -458.990248
Internal energy at 298.15 K (Hartree): -458.982071
Enthalpy at 298.15 K (Hartree): -458.981127
Free energy at 298.15 K (Hartree): -459.022795
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1702.8680357551
Atomization energy at 298.15 K (kcal/mol): -1712.846056364
Atomization enthalpy at 298.15 K (kcal/mol): -1722.328972372
Atomization free energy at 298.15 K (kcal/mol): -1586.8955874291