Molecule SMILES: NC1=NOC(=N)C(O)=N1
Rotational constants A, B, C (GHz): 3.12595, 1.52085, 1.02432
Dipole moment mu (Debye): 3.618
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1601
Electronic spatial extent r2 (Bohr^2): 1060.6992
Zero-point vibrational energy (Hartree): 0.090233
Internal energy at 0 K (Hartree): -486.055256
Internal energy at 298.15 K (Hartree): -486.047716
Enthalpy at 298.15 K (Hartree): -486.046772
Free energy at 298.15 K (Hartree): -486.08744
Heat capacity at 298.15 K (cal/mol K): 28.577
Atomization energy at 0 K (kcal/mol): -1285.920308214
Atomization energy at 298.15 K (kcal/mol): -1292.741958553
Atomization enthalpy at 298.15 K (kcal/mol): -1299.852890541
Atomization free energy at 298.15 K (kcal/mol): -1195.485593661