Molecule SMILES: OC1C(O)C11CCC1
Rotational constants A, B, C (GHz): 3.40877, 1.591, 1.47232
Dipole moment mu (Debye): 1.7012
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 945.1115
Zero-point vibrational energy (Hartree): 0.153259
Internal energy at 0 K (Hartree): -384.898806
Internal energy at 298.15 K (Hartree): -384.890731
Enthalpy at 298.15 K (Hartree): -384.889787
Free energy at 298.15 K (Hartree): -384.931246
Heat capacity at 298.15 K (cal/mol K): 30.562
Atomization energy at 0 K (kcal/mol): -1685.668641574
Atomization energy at 298.15 K (kcal/mol): -1696.5992208451
Atomization enthalpy at 298.15 K (kcal/mol): -1706.675760367
Atomization free energy at 298.15 K (kcal/mol): -1565.64123009