Molecule SMILES: O=CC1CCOC(=O)C1
Rotational constants A, B, C (GHz): 3.28797, 1.11182, 0.87194
Dipole moment mu (Debye): 2.5713
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1264.3968
Zero-point vibrational energy (Hartree): 0.135915
Internal energy at 0 K (Hartree): -459.015318
Internal energy at 298.15 K (Hartree): -459.006997
Enthalpy at 298.15 K (Hartree): -459.006052
Free energy at 298.15 K (Hartree): -459.049095
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1718.5996863851
Atomization energy at 298.15 K (kcal/mol): -1728.4873456981
Atomization enthalpy at 298.15 K (kcal/mol): -1737.9696341971
Atomization free energy at 298.15 K (kcal/mol): -1603.399074129