Molecule SMILES: COC=NCCC(=O)N
Rotational constants A, B, C (GHz): 6.2861, 0.4988, 0.4831
Dipole moment mu (Debye): 3.6094
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 2237.5082
Zero-point vibrational energy (Hartree): 0.156638
Internal energy at 0 K (Hartree): -456.371348
Internal energy at 298.15 K (Hartree): -456.360363
Enthalpy at 298.15 K (Hartree): -456.359419
Free energy at 298.15 K (Hartree): -456.410144
Heat capacity at 298.15 K (cal/mol K): 36.562
Atomization energy at 0 K (kcal/mol): -1780.7939859021
Atomization energy at 298.15 K (kcal/mol): -1790.7864392181
Atomization enthalpy at 298.15 K (kcal/mol): -1801.455347236
Atomization free energy at 298.15 K (kcal/mol): -1655.011689379