Molecule SMILES: OC1CC2(O)C3CC2C13
Rotational constants A, B, C (GHz): 2.98213, 1.6059, 1.27064
Dipole moment mu (Debye): 1.7242
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1021.6661
Zero-point vibrational energy (Hartree): 0.160336
Internal energy at 0 K (Hartree): -422.985035
Internal energy at 298.15 K (Hartree): -422.977448
Enthalpy at 298.15 K (Hartree): -422.976504
Free energy at 298.15 K (Hartree): -423.016644
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1835.930064187
Atomization energy at 298.15 K (kcal/mol): -1848.056048103
Atomization enthalpy at 298.15 K (kcal/mol): -1858.724956121
Atomization free energy at 298.15 K (kcal/mol): -1706.254074319