Molecule SMILES: CC(=N)NC(=O)CO
Rotational constants A, B, C (GHz): 5.39029, 1.07757, 0.90823
Dipole moment mu (Debye): 4.2004
Isotropic polarizability alpha (Bohr^3): 64.0
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1229.2214
Zero-point vibrational energy (Hartree): 0.129471
Internal energy at 0 K (Hartree): -417.097678
Internal energy at 298.15 K (Hartree): -417.088805
Enthalpy at 298.15 K (Hartree): -417.087861
Free energy at 298.15 K (Hartree): -417.131741
Heat capacity at 298.15 K (cal/mol K): 30.948
Atomization energy at 0 K (kcal/mol): -1513.254268734
Atomization energy at 298.15 K (kcal/mol): -1521.905735317
Atomization enthalpy at 298.15 K (kcal/mol): -1530.796282829
Atomization free energy at 298.15 K (kcal/mol): -1407.000052291