Molecule SMILES: NC(CC#N)C(O)C#N
Rotational constants A, B, C (GHz): 3.65949, 0.8485, 0.77891
Dipole moment mu (Debye): 3.2526
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1420.881
Zero-point vibrational energy (Hartree): 0.123219
Internal energy at 0 K (Hartree): -434.076559
Internal energy at 298.15 K (Hartree): -434.066722
Enthalpy at 298.15 K (Hartree): -434.065777
Free energy at 298.15 K (Hartree): -434.111871
Heat capacity at 298.15 K (cal/mol K): 34.389
Atomization energy at 0 K (kcal/mol): -1584.225536634
Atomization energy at 298.15 K (kcal/mol): -1592.2727120501
Atomization enthalpy at 298.15 K (kcal/mol): -1601.1620045441
Atomization free energy at 298.15 K (kcal/mol): -1476.261358166