Molecule SMILES: CC(N)(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.67884, 1.91876, 1.48531
Dipole moment mu (Debye): 2.0231
Isotropic polarizability alpha (Bohr^3): 61.81
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 887.9612
Zero-point vibrational energy (Hartree): 0.118061
Internal energy at 0 K (Hartree): -396.023096
Internal energy at 298.15 K (Hartree): -396.014168
Enthalpy at 298.15 K (Hartree): -396.013224
Free energy at 298.15 K (Hartree): -396.056385
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1454.525073915
Atomization energy at 298.15 K (kcal/mol): -1462.253474759
Atomization enthalpy at 298.15 K (kcal/mol): -1470.551026266
Atomization free energy at 298.15 K (kcal/mol): -1354.418563145