Molecule SMILES: CCC1CC(=O)CCO1
Rotational constants A, B, C (GHz): 3.20118, 1.06061, 0.85589
Dipole moment mu (Debye): 1.9484
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1392.2367
Zero-point vibrational energy (Hartree): 0.182628
Internal energy at 0 K (Hartree): -424.264072
Internal energy at 298.15 K (Hartree): -424.255003
Enthalpy at 298.15 K (Hartree): -424.254058
Free energy at 298.15 K (Hartree): -424.298171
Heat capacity at 298.15 K (cal/mol K): 34.036
Atomization energy at 0 K (kcal/mol): -2010.6856731061
Atomization energy at 298.15 K (kcal/mol): -2023.6587941721
Atomization enthalpy at 298.15 K (kcal/mol): -2035.513066691
Atomization free energy at 298.15 K (kcal/mol): -1869.2012188761