Molecule SMILES: OCC1CC11CCC1=O
Rotational constants A, B, C (GHz): 2.5769, 1.19379, 1.0664
Dipole moment mu (Debye): 4.02
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1225.5932
Zero-point vibrational energy (Hartree): 0.157968
Internal energy at 0 K (Hartree): -423.018109
Internal energy at 298.15 K (Hartree): -423.009008
Enthalpy at 298.15 K (Hartree): -423.008063
Free energy at 298.15 K (Hartree): -423.052442
Heat capacity at 298.15 K (cal/mol K): 33.497
Atomization energy at 0 K (kcal/mol): -1856.6842968531
Atomization energy at 298.15 K (kcal/mol): -1867.860232143
Atomization enthalpy at 298.15 K (kcal/mol): -1878.528512652
Atomization free energy at 298.15 K (kcal/mol): -1728.717641501