Molecule SMILES: C(CO)NC(=O)NC=N
Rotational constants A, B, C (GHz): 4.05592, 0.68572, 0.61549
Dipole moment mu (Debye): 3.4005
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1781.2418
Zero-point vibrational energy (Hartree): 0.147694
Internal energy at 0 K (Hartree): -472.443002
Internal energy at 298.15 K (Hartree): -472.432895
Enthalpy at 298.15 K (Hartree): -472.431951
Free energy at 298.15 K (Hartree): -472.479629
Heat capacity at 298.15 K (cal/mol K): 35.004
Atomization energy at 0 K (kcal/mol): -1677.153344444
Atomization energy at 298.15 K (kcal/mol): -1686.807570409
Atomization enthalpy at 298.15 K (kcal/mol): -1696.883482422
Atomization free energy at 298.15 K (kcal/mol): -1556.387354867