Molecule SMILES: OC1CC=CCC(=O)C1
Rotational constants A, B, C (GHz): 2.23881, 1.51971, 0.99678
Dipole moment mu (Debye): 3.3037
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1190.094
Zero-point vibrational energy (Hartree): 0.159659
Internal energy at 0 K (Hartree): -423.051351
Internal energy at 298.15 K (Hartree): -423.042774
Enthalpy at 298.15 K (Hartree): -423.04183
Free energy at 298.15 K (Hartree): -423.084642
Heat capacity at 298.15 K (cal/mol K): 32.735
Atomization energy at 0 K (kcal/mol): -1877.5439510311
Atomization energy at 298.15 K (kcal/mol): -1889.048701037
Atomization enthalpy at 298.15 K (kcal/mol): -1899.717609055
Atomization free energy at 298.15 K (kcal/mol): -1748.923431301