Molecule SMILES: CCC1CCC(=O)OC1
Rotational constants A, B, C (GHz): 3.8848, 0.94087, 0.79791
Dipole moment mu (Debye): 4.6976
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1462.6365
Zero-point vibrational energy (Hartree): 0.183378
Internal energy at 0 K (Hartree): -424.280959
Internal energy at 298.15 K (Hartree): -424.271833
Enthalpy at 298.15 K (Hartree): -424.270889
Free energy at 298.15 K (Hartree): -424.315314
Heat capacity at 298.15 K (cal/mol K): 33.812
Atomization energy at 0 K (kcal/mol): -2021.2824175891
Atomization energy at 298.15 K (kcal/mol): -2034.2197706421
Atomization enthalpy at 298.15 K (kcal/mol): -2046.0746706701
Atomization free energy at 298.15 K (kcal/mol): -1879.9586056631