Molecule SMILES: OC12CCC3COC1C23
Rotational constants A, B, C (GHz): 2.78356, 1.79863, 1.43812
Dipole moment mu (Debye): 0.5766
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 960.33
Zero-point vibrational energy (Hartree): 0.161692
Internal energy at 0 K (Hartree): -423.020709
Internal energy at 298.15 K (Hartree): -423.013533
Enthalpy at 298.15 K (Hartree): -423.012588
Free energy at 298.15 K (Hartree): -423.051907
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1858.3158202531
Atomization energy at 298.15 K (kcal/mol): -1870.6997103681
Atomization enthalpy at 298.15 K (kcal/mol): -1881.367990877
Atomization free energy at 298.15 K (kcal/mol): -1728.3819241861