Molecule SMILES: CC12OCC3C(CC13)O2
Rotational constants A, B, C (GHz): 2.53865, 2.21919, 1.62818
Dipole moment mu (Debye): 2.2476
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0946
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 900.5293
Zero-point vibrational energy (Hartree): 0.161365
Internal energy at 0 K (Hartree): -423.023035
Internal energy at 298.15 K (Hartree): -423.016196
Enthalpy at 298.15 K (Hartree): -423.015252
Free energy at 298.15 K (Hartree): -423.053766
Heat capacity at 298.15 K (cal/mol K): 28.78
Atomization energy at 0 K (kcal/mol): -1859.7754061871
Atomization energy at 298.15 K (kcal/mol): -1872.3707668351
Atomization enthalpy at 298.15 K (kcal/mol): -1883.039674853
Atomization free energy at 298.15 K (kcal/mol): -1729.5484634171