Molecule SMILES: CC(=O)C(=O)NC=NC
Rotational constants A, B, C (GHz): 4.65827, 0.78634, 0.67837
Dipole moment mu (Debye): 1.8998
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0752
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1638.9134
Zero-point vibrational energy (Hartree): 0.133056
Internal energy at 0 K (Hartree): -455.191416
Internal energy at 298.15 K (Hartree): -455.181318
Enthalpy at 298.15 K (Hartree): -455.180374
Free energy at 298.15 K (Hartree): -455.227518
Heat capacity at 298.15 K (cal/mol K): 34.233
Atomization energy at 0 K (kcal/mol): -1668.227656428
Atomization energy at 298.15 K (kcal/mol): -1676.999604739
Atomization enthalpy at 298.15 K (kcal/mol): -1686.482520747
Atomization free energy at 298.15 K (kcal/mol): -1554.125812431