Molecule SMILES: NC(=O)C1(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.12094, 1.5489, 1.33679
Dipole moment mu (Debye): 4.4849
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1032.0888
Zero-point vibrational energy (Hartree): 0.122585
Internal energy at 0 K (Hartree): -512.166363
Internal energy at 298.15 K (Hartree): -512.157424
Enthalpy at 298.15 K (Hartree): -512.15648
Free energy at 298.15 K (Hartree): -512.199381
Heat capacity at 298.15 K (cal/mol K): 34.397
Atomization energy at 0 K (kcal/mol): -1528.1017591831
Atomization energy at 298.15 K (kcal/mol): -1536.711810172
Atomization enthalpy at 298.15 K (kcal/mol): -1545.601730175
Atomization free energy at 298.15 K (kcal/mol): -1418.546217891