Molecule SMILES: CC(=O)OC1CCC1=O
Rotational constants A, B, C (GHz): 3.282, 0.9731, 0.88748
Dipole moment mu (Debye): 2.794
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1364.1478
Zero-point vibrational energy (Hartree): 0.13315
Internal energy at 0 K (Hartree): -459.006197
Internal energy at 298.15 K (Hartree): -458.996916
Enthalpy at 298.15 K (Hartree): -458.995971
Free energy at 298.15 K (Hartree): -459.042363
Heat capacity at 298.15 K (cal/mol K): 32.118
Atomization energy at 0 K (kcal/mol): -1712.8761767961
Atomization energy at 298.15 K (kcal/mol): -1722.161427469
Atomization enthalpy at 298.15 K (kcal/mol): -1731.643715968
Atomization free energy at 298.15 K (kcal/mol): -1599.1746835411