Molecule SMILES: C1C2C3CC22OCOC132
Rotational constants A, B, C (GHz): 3.01727, 2.00959, 1.77703
Dipole moment mu (Debye): 0.7345
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 841.7595
Zero-point vibrational energy (Hartree): 0.137251
Internal energy at 0 K (Hartree): -421.716807
Internal energy at 298.15 K (Hartree): -421.710344
Enthalpy at 298.15 K (Hartree): -421.7094
Free energy at 298.15 K (Hartree): -421.747654
Heat capacity at 298.15 K (cal/mol K): 26.436
Atomization energy at 0 K (kcal/mol): -1667.9572000491
Atomization energy at 298.15 K (kcal/mol): -1679.0113985931
Atomization enthalpy at 298.15 K (kcal/mol): -1688.4943146011
Atomization free energy at 298.15 K (kcal/mol): -1551.1740100951