Molecule SMILES: OC1CCC(O)C(=O)C1
Rotational constants A, B, C (GHz): 2.30278, 1.39422, 1.07134
Dipole moment mu (Debye): 0.3084
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1170.5691
Zero-point vibrational energy (Hartree): 0.159412
Internal energy at 0 K (Hartree): -460.191124
Internal energy at 298.15 K (Hartree): -460.182293
Enthalpy at 298.15 K (Hartree): -460.181349
Free energy at 298.15 K (Hartree): -460.224582
Heat capacity at 298.15 K (cal/mol K): 33.678
Atomization energy at 0 K (kcal/mol): -1828.5769137251
Atomization energy at 298.15 K (kcal/mol): -1839.9216489361
Atomization enthalpy at 298.15 K (kcal/mol): -1850.5905569541
Atomization free energy at 298.15 K (kcal/mol): -1699.805164326