Molecule SMILES: C1CC(=O)CCC(=O)C1
Rotational constants A, B, C (GHz): 2.54821, 1.35842, 1.03136
Dipole moment mu (Debye): 3.1003
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1181.6594
Zero-point vibrational energy (Hartree): 0.159958
Internal energy at 0 K (Hartree): -423.079462
Internal energy at 298.15 K (Hartree): -423.070973
Enthalpy at 298.15 K (Hartree): -423.070029
Free energy at 298.15 K (Hartree): -423.114102
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1895.18385653
Atomization energy at 298.15 K (kcal/mol): -1906.743827328
Atomization enthalpy at 298.15 K (kcal/mol): -1917.412735346
Atomization free energy at 298.15 K (kcal/mol): -1767.4098464411