Molecule SMILES: CN1C(=O)ON=NC1=N
Rotational constants A, B, C (GHz): 2.42488, 2.04665, 1.11764
Dipole moment mu (Debye): 2.471
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.1053
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 983.8133
Zero-point vibrational energy (Hartree): 0.088567
Internal energy at 0 K (Hartree): -486.048845
Internal energy at 298.15 K (Hartree): -486.040992
Enthalpy at 298.15 K (Hartree): -486.040048
Free energy at 298.15 K (Hartree): -486.081906
Heat capacity at 298.15 K (cal/mol K): 27.811
Atomization energy at 0 K (kcal/mol): -1281.897348015
Atomization energy at 298.15 K (kcal/mol): -1288.522588037
Atomization enthalpy at 298.15 K (kcal/mol): -1295.6335200251
Atomization free energy at 298.15 K (kcal/mol): -1192.012958855