Molecule SMILES: O=CCC1CCC(=O)O1
Rotational constants A, B, C (GHz): 3.41069, 0.97054, 0.8183
Dipole moment mu (Debye): 4.0977
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1363.0524
Zero-point vibrational energy (Hartree): 0.135368
Internal energy at 0 K (Hartree): -459.02166
Internal energy at 298.15 K (Hartree): -459.013119
Enthalpy at 298.15 K (Hartree): -459.012175
Free energy at 298.15 K (Hartree): -459.056337
Heat capacity at 298.15 K (cal/mol K): 30.21
Atomization energy at 0 K (kcal/mol): -1722.5793484631
Atomization energy at 298.15 K (kcal/mol): -1732.3289557961
Atomization enthalpy at 298.15 K (kcal/mol): -1741.8118718041
Atomization free energy at 298.15 K (kcal/mol): -1607.9434943071