Molecule SMILES: OC12COC1CC(=O)C2
Rotational constants A, B, C (GHz): 2.70722, 1.4942, 1.26787
Dipole moment mu (Debye): 2.9014
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1028.7872
Zero-point vibrational energy (Hartree): 0.135238
Internal energy at 0 K (Hartree): -458.971726
Internal energy at 298.15 K (Hartree): -458.96381
Enthalpy at 298.15 K (Hartree): -458.962866
Free energy at 298.15 K (Hartree): -459.004389
Heat capacity at 298.15 K (cal/mol K): 30.335
Atomization energy at 0 K (kcal/mol): -1691.2453140571
Atomization energy at 298.15 K (kcal/mol): -1701.3871145151
Atomization enthalpy at 298.15 K (kcal/mol): -1710.8700305231
Atomization free energy at 298.15 K (kcal/mol): -1575.345656775