Molecule SMILES: CCN(C=O)C(=N)C#C
Rotational constants A, B, C (GHz): 2.44989, 1.36639, 0.94219
Dipole moment mu (Debye): 1.2878
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1240.7241
Zero-point vibrational energy (Hartree): 0.134208
Internal energy at 0 K (Hartree): -417.999271
Internal energy at 298.15 K (Hartree): -417.989684
Enthalpy at 298.15 K (Hartree): -417.98874
Free energy at 298.15 K (Hartree): -418.034218
Heat capacity at 298.15 K (cal/mol K): 34.204
Atomization energy at 0 K (kcal/mol): -1684.3307923861
Atomization energy at 298.15 K (kcal/mol): -1693.424025305
Atomization enthalpy at 298.15 K (kcal/mol): -1702.906941313
Atomization free energy at 298.15 K (kcal/mol): -1569.760199166