Molecule SMILES: C(CC(=O)NC=N)C=O
Rotational constants A, B, C (GHz): 6.57098, 0.55808, 0.52592
Dipole moment mu (Debye): 2.198
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1983.8113
Zero-point vibrational energy (Hartree): 0.134254
Internal energy at 0 K (Hartree): -455.192483
Internal energy at 298.15 K (Hartree): -455.182691
Enthalpy at 298.15 K (Hartree): -455.181747
Free energy at 298.15 K (Hartree): -455.229165
Heat capacity at 298.15 K (cal/mol K): 33.026
Atomization energy at 0 K (kcal/mol): -1668.897208531
Atomization energy at 298.15 K (kcal/mol): -1677.861174596
Atomization enthalpy at 298.15 K (kcal/mol): -1687.344090604
Atomization free energy at 298.15 K (kcal/mol): -1555.159319754