Molecule SMILES: C(C1CO1)C1=CCOC1
Rotational constants A, B, C (GHz): 4.41594, 0.84333, 0.80276
Dipole moment mu (Debye): 2.4347
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1469.9233
Zero-point vibrational energy (Hartree): 0.159002
Internal energy at 0 K (Hartree): -423.000707
Internal energy at 298.15 K (Hartree): -422.992052
Enthalpy at 298.15 K (Hartree): -422.991108
Free energy at 298.15 K (Hartree): -423.035681
Heat capacity at 298.15 K (cal/mol K): 30.945
Atomization energy at 0 K (kcal/mol): -1845.764385235
Atomization energy at 298.15 K (kcal/mol): -1857.220189539
Atomization enthalpy at 298.15 K (kcal/mol): -1867.889097557
Atomization free energy at 298.15 K (kcal/mol): -1718.199963152