Molecule SMILES: C1OC2C1CC1OCC21
Rotational constants A, B, C (GHz): 2.7179, 1.88563, 1.54005
Dipole moment mu (Debye): 2.2684
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 931.3476
Zero-point vibrational energy (Hartree): 0.162388
Internal energy at 0 K (Hartree): -422.997501
Internal energy at 298.15 K (Hartree): -422.990649
Enthalpy at 298.15 K (Hartree): -422.989704
Free energy at 298.15 K (Hartree): -423.028896
Heat capacity at 298.15 K (cal/mol K): 27.509
Atomization energy at 0 K (kcal/mol): -1843.7525913811
Atomization energy at 298.15 K (kcal/mol): -1856.3397944121
Atomization enthalpy at 298.15 K (kcal/mol): -1867.008074921
Atomization free energy at 298.15 K (kcal/mol): -1713.942314587