Molecule SMILES: NC(=N)C(=O)C(O)C=O
Rotational constants A, B, C (GHz): 2.8448, 1.14654, 0.93883
Dipole moment mu (Debye): 4.6456
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0729
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1227.5883
Zero-point vibrational energy (Hartree): 0.110192
Internal energy at 0 K (Hartree): -491.10522
Internal energy at 298.15 K (Hartree): -491.095853
Enthalpy at 298.15 K (Hartree): -491.094909
Free energy at 298.15 K (Hartree): -491.139862
Heat capacity at 298.15 K (cal/mol K): 33.328
Atomization energy at 0 K (kcal/mol): -1477.805657815
Atomization energy at 298.15 K (kcal/mol): -1485.258582208
Atomization enthalpy at 298.15 K (kcal/mol): -1493.555506206
Atomization free energy at 298.15 K (kcal/mol): -1375.902588778