Molecule SMILES: C(CC(=N)NC=O)C=O
Rotational constants A, B, C (GHz): 4.57244, 0.65471, 0.59895
Dipole moment mu (Debye): 2.3491
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1763.6957
Zero-point vibrational energy (Hartree): 0.134568
Internal energy at 0 K (Hartree): -455.184045
Internal energy at 298.15 K (Hartree): -455.17436
Enthalpy at 298.15 K (Hartree): -455.173416
Free energy at 298.15 K (Hartree): -455.220677
Heat capacity at 298.15 K (cal/mol K): 32.715
Atomization energy at 0 K (kcal/mol): -1663.6022875891
Atomization energy at 298.15 K (kcal/mol): -1672.633397117
Atomization enthalpy at 298.15 K (kcal/mol): -1682.116313125
Atomization free energy at 298.15 K (kcal/mol): -1549.8330233621