Molecule SMILES: NC(C#CC#N)C(N)=O
Rotational constants A, B, C (GHz): 3.59032, 0.78569, 0.66474
Dipole moment mu (Debye): 2.9761
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1563.1478
Zero-point vibrational energy (Hartree): 0.100467
Internal energy at 0 K (Hartree): -432.875423
Internal energy at 298.15 K (Hartree): -432.865907
Enthalpy at 298.15 K (Hartree): -432.864963
Free energy at 298.15 K (Hartree): -432.910702
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1458.353506324
Atomization energy at 298.15 K (kcal/mol): -1464.825006641
Atomization enthalpy at 298.15 K (kcal/mol): -1472.528934634
Atomization free energy at 298.15 K (kcal/mol): -1363.739581831