Molecule SMILES: CC(=O)C(=NCC=O)N
Rotational constants A, B, C (GHz): 3.35441, 0.98464, 0.83016
Dipole moment mu (Debye): 1.733
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1371.0802
Zero-point vibrational energy (Hartree): 0.133496
Internal energy at 0 K (Hartree): -455.179579
Internal energy at 298.15 K (Hartree): -455.169816
Enthalpy at 298.15 K (Hartree): -455.168872
Free energy at 298.15 K (Hartree): -455.214904
Heat capacity at 298.15 K (cal/mol K): 34.245
Atomization energy at 0 K (kcal/mol): -1660.799832395
Atomization energy at 298.15 K (kcal/mol): -1669.7819962211
Atomization enthalpy at 298.15 K (kcal/mol): -1679.2649122291
Atomization free energy at 298.15 K (kcal/mol): -1546.210413905