Molecule SMILES: O=CCC1CC(=O)O1
Rotational constants A, B, C (GHz): 6.89136, 1.01656, 0.93505
Dipole moment mu (Debye): 2.8303
Isotropic polarizability alpha (Bohr^3): 58.93
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1158.1171
Zero-point vibrational energy (Hartree): 0.105639
Internal energy at 0 K (Hartree): -419.711031
Internal energy at 298.15 K (Hartree): -419.703418
Enthalpy at 298.15 K (Hartree): -419.702474
Free energy at 298.15 K (Hartree): -419.744256
Heat capacity at 298.15 K (cal/mol K): 26.218
Atomization energy at 0 K (kcal/mol): -1431.8475261641
Atomization energy at 298.15 K (kcal/mol): -1439.5131761081
Atomization enthalpy at 298.15 K (kcal/mol): -1447.21773161
Atomization free energy at 298.15 K (kcal/mol): -1338.798609117