Molecule SMILES: OCC1C2CN(C=O)C12
Rotational constants A, B, C (GHz): 2.18619, 1.59832, 1.11896
Dipole moment mu (Debye): 3.5221
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1114.3978
Zero-point vibrational energy (Hartree): 0.147628
Internal energy at 0 K (Hartree): -439.056774
Internal energy at 298.15 K (Hartree): -439.048155
Enthalpy at 298.15 K (Hartree): -439.047211
Free energy at 298.15 K (Hartree): -439.091049
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1732.3427609941
Atomization energy at 298.15 K (kcal/mol): -1742.9319753691
Atomization enthalpy at 298.15 K (kcal/mol): -1753.007887382
Atomization free energy at 298.15 K (kcal/mol): -1610.7170840871