Molecule SMILES: CC12OCC3C1CC23O
Rotational constants A, B, C (GHz): 2.12764, 1.99535, 1.71753
Dipole moment mu (Debye): 2.4962
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 942.7348
Zero-point vibrational energy (Hartree): 0.159462
Internal energy at 0 K (Hartree): -422.990746
Internal energy at 298.15 K (Hartree): -422.982958
Enthalpy at 298.15 K (Hartree): -422.982014
Free energy at 298.15 K (Hartree): -423.022363
Heat capacity at 298.15 K (cal/mol K): 31.486
Atomization energy at 0 K (kcal/mol): -1839.5137680861
Atomization energy at 298.15 K (kcal/mol): -1851.5136226931
Atomization enthalpy at 298.15 K (kcal/mol): -1862.182530711
Atomization free energy at 298.15 K (kcal/mol): -1709.84279829