Molecule SMILES: CNC(C#N)C(N)CO
Rotational constants A, B, C (GHz): 2.36027, 1.05523, 0.76664
Dipole moment mu (Debye): 4.6272
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1482.889
Zero-point vibrational energy (Hartree): 0.170901
Internal energy at 0 K (Hartree): -436.454891
Internal energy at 298.15 K (Hartree): -436.444401
Enthalpy at 298.15 K (Hartree): -436.443457
Free energy at 298.15 K (Hartree): -436.490656
Heat capacity at 298.15 K (cal/mol K): 37.492
Atomization energy at 0 K (kcal/mol): -1820.947031794
Atomization energy at 298.15 K (kcal/mol): -1832.1386548091
Atomization enthalpy at 298.15 K (kcal/mol): -1843.400558832
Atomization free energy at 298.15 K (kcal/mol): -1686.525191359