Molecule SMILES: C1CC(=O)CCC1C=O
Rotational constants A, B, C (GHz): 4.01701, 0.93734, 0.81405
Dipole moment mu (Debye): 0.2599
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1376.9786
Zero-point vibrational energy (Hartree): 0.159341
Internal energy at 0 K (Hartree): -423.07569
Internal energy at 298.15 K (Hartree): -423.067032
Enthalpy at 298.15 K (Hartree): -423.066088
Free energy at 298.15 K (Hartree): -423.109942
Heat capacity at 298.15 K (cal/mol K): 31.802
Atomization energy at 0 K (kcal/mol): -1892.8168925821
Atomization energy at 298.15 K (kcal/mol): -1904.2708143591
Atomization enthalpy at 298.15 K (kcal/mol): -1914.939722377
Atomization free energy at 298.15 K (kcal/mol): -1764.799409001