Molecule SMILES: O=CC1CCC(=O)O1
Rotational constants A, B, C (GHz): 4.43986, 1.4785, 1.3028
Dipole moment mu (Debye): 2.5286
Isotropic polarizability alpha (Bohr^3): 57.35
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 917.3842
Zero-point vibrational energy (Hartree): 0.106866
Internal energy at 0 K (Hartree): -419.731473
Internal energy at 298.15 K (Hartree): -419.724313
Enthalpy at 298.15 K (Hartree): -419.723369
Free energy at 298.15 K (Hartree): -419.763767
Heat capacity at 298.15 K (cal/mol K): 25.297
Atomization energy at 0 K (kcal/mol): -1444.6750651421
Atomization energy at 298.15 K (kcal/mol): -1452.6249766631
Atomization enthalpy at 298.15 K (kcal/mol): -1460.329532165
Atomization free energy at 298.15 K (kcal/mol): -1351.041937216