Molecule SMILES: OC1CC2(O)CC(=O)C12
Rotational constants A, B, C (GHz): 2.17913, 1.80664, 1.18994
Dipole moment mu (Debye): 4.4611
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1042.4866
Zero-point vibrational energy (Hartree): 0.133548
Internal energy at 0 K (Hartree): -458.943429
Internal energy at 298.15 K (Hartree): -458.934839
Enthalpy at 298.15 K (Hartree): -458.933894
Free energy at 298.15 K (Hartree): -458.977006
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1673.4886918841
Atomization energy at 298.15 K (kcal/mol): -1683.207551276
Atomization enthalpy at 298.15 K (kcal/mol): -1692.689839775
Atomization free energy at 298.15 K (kcal/mol): -1558.162577828