Molecule SMILES: CC12OC1CCCC2=O
Rotational constants A, B, C (GHz): 2.28555, 1.84208, 1.20552
Dipole moment mu (Debye): 2.8439
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1070.5429
Zero-point vibrational energy (Hartree): 0.159616
Internal energy at 0 K (Hartree): -423.053403
Internal energy at 298.15 K (Hartree): -423.04513
Enthalpy at 298.15 K (Hartree): -423.044186
Free energy at 298.15 K (Hartree): -423.086074
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1878.8315994991
Atomization energy at 298.15 K (kcal/mol): -1890.527112241
Atomization enthalpy at 298.15 K (kcal/mol): -1901.196020259
Atomization free energy at 298.15 K (kcal/mol): -1749.822024189