Molecule SMILES: OC12CC1OC1CCC21
Rotational constants A, B, C (GHz): 2.74454, 1.69012, 1.36409
Dipole moment mu (Debye): 1.3708
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 998.8509
Zero-point vibrational energy (Hartree): 0.160094
Internal energy at 0 K (Hartree): -422.993062
Internal energy at 298.15 K (Hartree): -422.985555
Enthalpy at 298.15 K (Hartree): -422.984611
Free energy at 298.15 K (Hartree): -423.024666
Heat capacity at 298.15 K (cal/mol K): 30.736
Atomization energy at 0 K (kcal/mol): -1840.9670789301
Atomization energy at 298.15 K (kcal/mol): -1853.143263566
Atomization enthalpy at 298.15 K (kcal/mol): -1863.812171584
Atomization free energy at 298.15 K (kcal/mol): -1711.2879515171