Molecule SMILES: OC12CC1OCC1CC21
Rotational constants A, B, C (GHz): 2.43268, 1.83858, 1.31142
Dipole moment mu (Debye): 1.3535
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1010.0142
Zero-point vibrational energy (Hartree): 0.160418
Internal energy at 0 K (Hartree): -422.985656
Internal energy at 298.15 K (Hartree): -422.978106
Enthalpy at 298.15 K (Hartree): -422.977162
Free energy at 298.15 K (Hartree): -423.017062
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1836.3197472761
Atomization energy at 298.15 K (kcal/mol): -1848.468949025
Atomization enthalpy at 298.15 K (kcal/mol): -1859.137857043
Atomization free energy at 298.15 K (kcal/mol): -1706.5163730811