Molecule SMILES: CC12OC3C1OC2C3O
Rotational constants A, B, C (GHz): 3.35043, 1.63147, 1.42042
Dipole moment mu (Debye): 1.8417
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 944.9333
Zero-point vibrational energy (Hartree): 0.136361
Internal energy at 0 K (Hartree): -458.91055
Internal energy at 298.15 K (Hartree): -458.903491
Enthalpy at 298.15 K (Hartree): -458.902547
Free energy at 298.15 K (Hartree): -458.941629
Heat capacity at 298.15 K (cal/mol K): 28.832
Atomization energy at 0 K (kcal/mol): -1652.8568234731
Atomization energy at 298.15 K (kcal/mol): -1663.536399144
Atomization enthalpy at 298.15 K (kcal/mol): -1673.019315152
Atomization free energy at 298.15 K (kcal/mol): -1535.963191935