Molecule SMILES: C1COC12CC(=O)C2
Rotational constants A, B, C (GHz): 5.80106, 1.3104, 1.30399
Dipole moment mu (Debye): 2.9852
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 965.6573
Zero-point vibrational energy (Hartree): 0.129177
Internal energy at 0 K (Hartree): -383.729147
Internal energy at 298.15 K (Hartree): -383.721831
Enthalpy at 298.15 K (Hartree): -383.720887
Free energy at 298.15 K (Hartree): -383.761496
Heat capacity at 298.15 K (cal/mol K): 27.178
Atomization energy at 0 K (kcal/mol): -1579.5487120571
Atomization energy at 298.15 K (kcal/mol): -1589.1784651711
Atomization enthalpy at 298.15 K (kcal/mol): -1598.069012683
Atomization free energy at 298.15 K (kcal/mol): -1472.835159026