Molecule SMILES: C1CC2C1C1OCOC21
Rotational constants A, B, C (GHz): 2.83891, 1.75905, 1.63574
Dipole moment mu (Debye): 1.1788
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 924.4146
Zero-point vibrational energy (Hartree): 0.162097
Internal energy at 0 K (Hartree): -422.992596
Internal energy at 298.15 K (Hartree): -422.985605
Enthalpy at 298.15 K (Hartree): -422.984661
Free energy at 298.15 K (Hartree): -423.024141
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1840.6746597361
Atomization energy at 298.15 K (kcal/mol): -1853.1746390161
Atomization enthalpy at 298.15 K (kcal/mol): -1863.8435470341
Atomization free energy at 298.15 K (kcal/mol): -1710.958509292