Molecule SMILES: COC1C2CC(O2)C1=O
Rotational constants A, B, C (GHz): 2.90372, 1.52953, 1.20834
Dipole moment mu (Debye): 2.7849
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1053.0302
Zero-point vibrational energy (Hartree): 0.135529
Internal energy at 0 K (Hartree): -458.929648
Internal energy at 298.15 K (Hartree): -458.921728
Enthalpy at 298.15 K (Hartree): -458.920783
Free energy at 298.15 K (Hartree): -458.962355
Heat capacity at 298.15 K (cal/mol K): 29.503
Atomization energy at 0 K (kcal/mol): -1664.8409903551
Atomization energy at 298.15 K (kcal/mol): -1674.980280777
Atomization enthalpy at 298.15 K (kcal/mol): -1684.462569276
Atomization free energy at 298.15 K (kcal/mol): -1548.9689434691