Molecule SMILES: OCC12C3C(CN13)C2O
Rotational constants A, B, C (GHz): 2.89223, 1.60305, 1.20627
Dipole moment mu (Debye): 1.9633
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1036.0374
Zero-point vibrational energy (Hartree): 0.148253
Internal energy at 0 K (Hartree): -439.00208
Internal energy at 298.15 K (Hartree): -438.994188
Enthalpy at 298.15 K (Hartree): -438.993244
Free energy at 298.15 K (Hartree): -439.034273
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1698.0217837481
Atomization energy at 298.15 K (kcal/mol): -1709.067197166
Atomization enthalpy at 298.15 K (kcal/mol): -1719.143109179
Atomization free energy at 298.15 K (kcal/mol): -1575.0896331031