Molecule SMILES: CCNC(=NC)C(=O)C
Rotational constants A, B, C (GHz): 2.37037, 1.05431, 0.74618
Dipole moment mu (Debye): 0.7784
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1624
Electronic spatial extent r2 (Bohr^2): 1573.1095
Zero-point vibrational energy (Hartree): 0.17942
Internal energy at 0 K (Hartree): -420.427385
Internal energy at 298.15 K (Hartree): -420.416206
Enthalpy at 298.15 K (Hartree): -420.415262
Free energy at 298.15 K (Hartree): -420.46531
Heat capacity at 298.15 K (cal/mol K): 38.793
Atomization energy at 0 K (kcal/mol): -1952.290940584
Atomization energy at 298.15 K (kcal/mol): -1963.939390151
Atomization enthalpy at 298.15 K (kcal/mol): -1975.794290179
Atomization free energy at 298.15 K (kcal/mol): -1812.847145622