Molecule SMILES: NC(=O)C(O)(CO)C#N
Rotational constants A, B, C (GHz): 2.11948, 1.38935, 1.19013
Dipole moment mu (Debye): 4.1843
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1100.9528
Zero-point vibrational energy (Hartree): 0.110922
Internal energy at 0 K (Hartree): -491.116039
Internal energy at 298.15 K (Hartree): -491.106504
Enthalpy at 298.15 K (Hartree): -491.105559
Free energy at 298.15 K (Hartree): -491.150721
Heat capacity at 298.15 K (cal/mol K): 34.238
Atomization energy at 0 K (kcal/mol): -1484.5946776861
Atomization energy at 298.15 K (kcal/mol): -1491.942180567
Atomization enthalpy at 298.15 K (kcal/mol): -1500.238477056
Atomization free energy at 298.15 K (kcal/mol): -1382.716709009