Molecule SMILES: C1OC2COCC3C1C23
Rotational constants A, B, C (GHz): 2.50094, 2.09525, 1.63724
Dipole moment mu (Debye): 2.3577
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 903.5728
Zero-point vibrational energy (Hartree): 0.163328
Internal energy at 0 K (Hartree): -423.016191
Internal energy at 298.15 K (Hartree): -423.009557
Enthalpy at 298.15 K (Hartree): -423.008613
Free energy at 298.15 K (Hartree): -423.046975
Heat capacity at 298.15 K (cal/mol K): 27.432
Atomization energy at 0 K (kcal/mol): -1855.480734591
Atomization energy at 298.15 K (kcal/mol): -1868.204734584
Atomization enthalpy at 298.15 K (kcal/mol): -1878.873642602
Atomization free energy at 298.15 K (kcal/mol): -1725.287049798