Molecule SMILES: C1CC(=O)CCC1=O
Rotational constants A, B, C (GHz): 4.13764, 1.59221, 1.24766
Dipole moment mu (Debye): 0.0007
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 940.964
Zero-point vibrational energy (Hartree): 0.131106
Internal energy at 0 K (Hartree): -383.795287
Internal energy at 298.15 K (Hartree): -383.787978
Enthalpy at 298.15 K (Hartree): -383.787034
Free energy at 298.15 K (Hartree): -383.827385
Heat capacity at 298.15 K (cal/mol K): 26.991
Atomization energy at 0 K (kcal/mol): -1621.052157317
Atomization energy at 298.15 K (kcal/mol): -1630.6863029941
Atomization enthalpy at 298.15 K (kcal/mol): -1639.576850506
Atomization free energy at 298.15 K (kcal/mol): -1514.181099527