Molecule SMILES: N=C1NC=NC(=O)C=N1
Rotational constants A, B, C (GHz): 3.16538, 1.5192, 1.13681
Dipole moment mu (Debye): 3.3537
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1007.2636
Zero-point vibrational energy (Hartree): 0.091637
Internal energy at 0 K (Hartree): -448.957544
Internal energy at 298.15 K (Hartree): -448.950422
Enthalpy at 298.15 K (Hartree): -448.949478
Free energy at 298.15 K (Hartree): -448.989679
Heat capacity at 298.15 K (cal/mol K): 26.236
Atomization energy at 0 K (kcal/mol): -1361.281001569
Atomization energy at 298.15 K (kcal/mol): -1368.365578179
Atomization enthalpy at 298.15 K (kcal/mol): -1375.476510167
Atomization free energy at 298.15 K (kcal/mol): -1271.071562747