Molecule SMILES: CN=C(N)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.97419, 1.09838, 0.85288
Dipole moment mu (Debye): 6.7648
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1323.905
Zero-point vibrational energy (Hartree): 0.121994
Internal energy at 0 K (Hartree): -471.240205
Internal energy at 298.15 K (Hartree): -471.230432
Enthalpy at 298.15 K (Hartree): -471.229487
Free energy at 298.15 K (Hartree): -471.27538
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -1550.239021685
Atomization energy at 298.15 K (kcal/mol): -1558.325730168
Atomization enthalpy at 298.15 K (kcal/mol): -1567.215022662
Atomization free energy at 298.15 K (kcal/mol): -1441.932850812