Molecule SMILES: CCNC(=N)C=O
Rotational constants A, B, C (GHz): 7.86064, 1.27549, 1.11564
Dipole moment mu (Debye): 3.8249
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1025.2984
Zero-point vibrational energy (Hartree): 0.123944
Internal energy at 0 K (Hartree): -341.84973
Internal energy at 298.15 K (Hartree): -341.841583
Enthalpy at 298.15 K (Hartree): -341.840639
Free energy at 298.15 K (Hartree): -341.882735
Heat capacity at 298.15 K (cal/mol K): 27.725
Atomization energy at 0 K (kcal/mol): -1398.188570913
Atomization energy at 298.15 K (kcal/mol): -1406.407056286
Atomization enthalpy at 298.15 K (kcal/mol): -1414.705235302
Atomization free energy at 298.15 K (kcal/mol): -1300.653592025