Molecule SMILES: CC(=O)NC=NCC=O
Rotational constants A, B, C (GHz): 5.30815, 0.60874, 0.57396
Dipole moment mu (Debye): 5.6993
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1889.8143
Zero-point vibrational energy (Hartree): 0.132294
Internal energy at 0 K (Hartree): -455.17896
Internal energy at 298.15 K (Hartree): -455.168657
Enthalpy at 298.15 K (Hartree): -455.167713
Free energy at 298.15 K (Hartree): -455.216554
Heat capacity at 298.15 K (cal/mol K): 34.118
Atomization energy at 0 K (kcal/mol): -1660.411404324
Atomization energy at 298.15 K (kcal/mol): -1669.05471329
Atomization enthalpy at 298.15 K (kcal/mol): -1678.537629298
Atomization free energy at 298.15 K (kcal/mol): -1547.245803755