Molecule SMILES: CC(=O)C(=O)NC(=N)C
Rotational constants A, B, C (GHz): 3.44039, 0.98446, 0.77272
Dipole moment mu (Debye): 2.6643
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0833
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1444.7755
Zero-point vibrational energy (Hartree): 0.133738
Internal energy at 0 K (Hartree): -455.210207
Internal energy at 298.15 K (Hartree): -455.200266
Enthalpy at 298.15 K (Hartree): -455.199322
Free energy at 298.15 K (Hartree): -455.246073
Heat capacity at 298.15 K (cal/mol K): 34.249
Atomization energy at 0 K (kcal/mol): -1680.019178047
Atomization energy at 298.15 K (kcal/mol): -1688.889645271
Atomization enthalpy at 298.15 K (kcal/mol): -1698.372561279
Atomization free energy at 298.15 K (kcal/mol): -1565.769241926