Molecule SMILES: C(C(=N)NC(=O)CO)O
Rotational constants A, B, C (GHz): 5.37709, 0.70984, 0.63201
Dipole moment mu (Debye): 3.129
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1678.2499
Zero-point vibrational energy (Hartree): 0.134557
Internal energy at 0 K (Hartree): -492.310103
Internal energy at 298.15 K (Hartree): -492.300376
Enthalpy at 298.15 K (Hartree): -492.299432
Free energy at 298.15 K (Hartree): -492.34567
Heat capacity at 298.15 K (cal/mol K): 34.105
Atomization energy at 0 K (kcal/mol): -1606.0289643481
Atomization energy at 298.15 K (kcal/mol): -1615.033090989
Atomization enthalpy at 298.15 K (kcal/mol): -1624.516006997
Atomization free energy at 298.15 K (kcal/mol): -1491.335379364