Molecule SMILES: CNC(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.71405, 1.68638, 1.20151
Dipole moment mu (Debye): 3.0603
Isotropic polarizability alpha (Bohr^3): 62.46
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1008.0644
Zero-point vibrational energy (Hartree): 0.118245
Internal energy at 0 K (Hartree): -396.010625
Internal energy at 298.15 K (Hartree): -396.001642
Enthalpy at 298.15 K (Hartree): -396.000698
Free energy at 298.15 K (Hartree): -396.044753
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1446.699409176
Atomization energy at 298.15 K (kcal/mol): -1454.393297025
Atomization enthalpy at 298.15 K (kcal/mol): -1462.690848532
Atomization free energy at 298.15 K (kcal/mol): -1347.119378457