Molecule SMILES: NC(=O)C(O)C(O)C#N
Rotational constants A, B, C (GHz): 2.94279, 1.16691, 0.8684
Dipole moment mu (Debye): 4.9783
Isotropic polarizability alpha (Bohr^3): 62.76
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1238.2081
Zero-point vibrational energy (Hartree): 0.111394
Internal energy at 0 K (Hartree): -491.117408
Internal energy at 298.15 K (Hartree): -491.108165
Enthalpy at 298.15 K (Hartree): -491.107221
Free energy at 298.15 K (Hartree): -491.151765
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -1485.4537375071
Atomization energy at 298.15 K (kcal/mol): -1492.984473016
Atomization enthalpy at 298.15 K (kcal/mol): -1501.281397014
Atomization free energy at 298.15 K (kcal/mol): -1383.371828405