Molecule SMILES: NCC(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.5989, 1.7829, 1.09952
Dipole moment mu (Debye): 1.0374
Isotropic polarizability alpha (Bohr^3): 62.1
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1026.2034
Zero-point vibrational energy (Hartree): 0.118971
Internal energy at 0 K (Hartree): -396.020849
Internal energy at 298.15 K (Hartree): -396.011945
Enthalpy at 298.15 K (Hartree): -396.011001
Free energy at 298.15 K (Hartree): -396.054947
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1453.115061192
Atomization energy at 298.15 K (kcal/mol): -1460.8585222521
Atomization enthalpy at 298.15 K (kcal/mol): -1469.156073759
Atomization free energy at 298.15 K (kcal/mol): -1353.516205203