Molecule SMILES: CC1CCC11OCC1=O
Rotational constants A, B, C (GHz): 2.53638, 1.4679, 1.21242
Dipole moment mu (Debye): 1.2069
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1112.6581
Zero-point vibrational energy (Hartree): 0.157857
Internal energy at 0 K (Hartree): -423.019074
Internal energy at 298.15 K (Hartree): -423.010356
Enthalpy at 298.15 K (Hartree): -423.009411
Free energy at 298.15 K (Hartree): -423.052703
Heat capacity at 298.15 K (cal/mol K): 32.43
Atomization energy at 0 K (kcal/mol): -1857.2898430381
Atomization energy at 298.15 K (kcal/mol): -1868.7061142751
Atomization enthalpy at 298.15 K (kcal/mol): -1879.374394784
Atomization free energy at 298.15 K (kcal/mol): -1728.8814213501