Molecule SMILES: OC1C2C3OC3(C=O)C12
Rotational constants A, B, C (GHz): 2.93628, 1.54771, 1.20747
Dipole moment mu (Debye): 5.0259
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1003.0529
Zero-point vibrational energy (Hartree): 0.110829
Internal energy at 0 K (Hartree): -457.696524
Internal energy at 298.15 K (Hartree): -457.688811
Enthalpy at 298.15 K (Hartree): -457.687867
Free energy at 298.15 K (Hartree): -457.728936
Heat capacity at 298.15 K (cal/mol K): 28.883
Atomization energy at 0 K (kcal/mol): -1518.8962021531
Atomization energy at 298.15 K (kcal/mol): -1527.38828145
Atomization enthalpy at 298.15 K (kcal/mol): -1535.685205448
Atomization free energy at 298.15 K (kcal/mol): -1416.210001884