Molecule SMILES: OC1CC11CCC(=O)O1
Rotational constants A, B, C (GHz): 3.50845, 1.15974, 1.04436
Dipole moment mu (Debye): 4.4835
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1166.1948
Zero-point vibrational energy (Hartree): 0.135644
Internal energy at 0 K (Hartree): -458.990869
Internal energy at 298.15 K (Hartree): -458.982785
Enthalpy at 298.15 K (Hartree): -458.981841
Free energy at 298.15 K (Hartree): -459.023679
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1703.2577188441
Atomization energy at 298.15 K (kcal/mol): -1713.2940977901
Atomization enthalpy at 298.15 K (kcal/mol): -1722.777013798
Atomization free energy at 298.15 K (kcal/mol): -1587.4503053851