Molecule SMILES: COC(=N)NC(=O)C=O
Rotational constants A, B, C (GHz): 3.49488, 0.93706, 0.74238
Dipole moment mu (Debye): 1.7137
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.098
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1444.5855
Zero-point vibrational energy (Hartree): 0.111245
Internal energy at 0 K (Hartree): -491.125624
Internal energy at 298.15 K (Hartree): -491.116406
Enthalpy at 298.15 K (Hartree): -491.115461
Free energy at 298.15 K (Hartree): -491.160491
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -1490.609351451
Atomization energy at 298.15 K (kcal/mol): -1498.155774685
Atomization enthalpy at 298.15 K (kcal/mol): -1506.452071174
Atomization free energy at 298.15 K (kcal/mol): -1388.847471939