Molecule SMILES: C(CC(=N)NC=O)CO
Rotational constants A, B, C (GHz): 6.60922, 0.55493, 0.51684
Dipole moment mu (Debye): 5.8084
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 2037.6494
Zero-point vibrational energy (Hartree): 0.158283
Internal energy at 0 K (Hartree): -456.371428
Internal energy at 298.15 K (Hartree): -456.361149
Enthalpy at 298.15 K (Hartree): -456.360205
Free energy at 298.15 K (Hartree): -456.4081
Heat capacity at 298.15 K (cal/mol K): 35.36
Atomization energy at 0 K (kcal/mol): -1780.844186622
Atomization energy at 298.15 K (kcal/mol): -1791.2796612921
Atomization enthalpy at 298.15 K (kcal/mol): -1801.9485693101
Atomization free energy at 298.15 K (kcal/mol): -1653.7290609831