Molecule SMILES: OC1CC11CCCC1=O
Rotational constants A, B, C (GHz): 2.445, 1.51869, 1.12307
Dipole moment mu (Debye): 2.4046
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1129.3059
Zero-point vibrational energy (Hartree): 0.159267
Internal energy at 0 K (Hartree): -423.049028
Internal energy at 298.15 K (Hartree): -423.040493
Enthalpy at 298.15 K (Hartree): -423.039549
Free energy at 298.15 K (Hartree): -423.082191
Heat capacity at 298.15 K (cal/mol K): 32.588
Atomization energy at 0 K (kcal/mol): -1876.0862476241
Atomization energy at 298.15 K (kcal/mol): -1887.6173530081
Atomization enthalpy at 298.15 K (kcal/mol): -1898.286261026
Atomization free energy at 298.15 K (kcal/mol): -1747.3854067421