Molecule SMILES: OC1CC(=O)C11CCO1
Rotational constants A, B, C (GHz): 2.0422, 1.85274, 1.16502
Dipole moment mu (Debye): 3.2824
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1068.7058
Zero-point vibrational energy (Hartree): 0.134273
Internal energy at 0 K (Hartree): -458.940311
Internal energy at 298.15 K (Hartree): -458.931759
Enthalpy at 298.15 K (Hartree): -458.930814
Free energy at 298.15 K (Hartree): -458.973918
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1671.5321188221
Atomization energy at 298.15 K (kcal/mol): -1681.274823556
Atomization enthalpy at 298.15 K (kcal/mol): -1690.7571120551
Atomization free energy at 298.15 K (kcal/mol): -1556.2248300361