Molecule SMILES: CC(=O)CC(=O)NC=N
Rotational constants A, B, C (GHz): 2.89404, 0.95855, 0.74568
Dipole moment mu (Debye): 3.0762
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1493.2304
Zero-point vibrational energy (Hartree): 0.134248
Internal energy at 0 K (Hartree): -455.207307
Internal energy at 298.15 K (Hartree): -455.197644
Enthalpy at 298.15 K (Hartree): -455.1967
Free energy at 298.15 K (Hartree): -455.243167
Heat capacity at 298.15 K (cal/mol K): 33.442
Atomization energy at 0 K (kcal/mol): -1678.1994019471
Atomization energy at 298.15 K (kcal/mol): -1687.2443166731
Atomization enthalpy at 298.15 K (kcal/mol): -1696.7272326811
Atomization free energy at 298.15 K (kcal/mol): -1563.945700772