Molecule SMILES: C1COC12CN(C2)C=O
Rotational constants A, B, C (GHz): 5.27254, 0.88485, 0.86522
Dipole moment mu (Debye): 4.5849
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1360.867
Zero-point vibrational energy (Hartree): 0.147401
Internal energy at 0 K (Hartree): -439.073256
Internal energy at 298.15 K (Hartree): -439.064704
Enthalpy at 298.15 K (Hartree): -439.063759
Free energy at 298.15 K (Hartree): -439.108214
Heat capacity at 298.15 K (cal/mol K): 30.289
Atomization energy at 0 K (kcal/mol): -1742.6853643321
Atomization energy at 298.15 K (kcal/mol): -1753.31662181
Atomization enthalpy at 298.15 K (kcal/mol): -1763.391906314
Atomization free energy at 298.15 K (kcal/mol): -1621.488276072