Molecule SMILES: C1C2C3OCOCC1C23
Rotational constants A, B, C (GHz): 2.64171, 1.9913, 1.45128
Dipole moment mu (Debye): 2.1762
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 941.9294
Zero-point vibrational energy (Hartree): 0.162562
Internal energy at 0 K (Hartree): -422.992027
Internal energy at 298.15 K (Hartree): -422.985248
Enthalpy at 298.15 K (Hartree): -422.984304
Free energy at 298.15 K (Hartree): -423.022896
Heat capacity at 298.15 K (cal/mol K): 28.13
Atomization energy at 0 K (kcal/mol): -1840.3176071151
Atomization energy at 298.15 K (kcal/mol): -1852.950618303
Atomization enthalpy at 298.15 K (kcal/mol): -1863.619526321
Atomization free energy at 298.15 K (kcal/mol): -1710.177260587