Molecule SMILES: NC(=N)NC1=CN=NO1
Rotational constants A, B, C (GHz): 5.58959, 0.80643, 0.70579
Dipole moment mu (Debye): 0.9308
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0721
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 1468.001
Zero-point vibrational energy (Hartree): 0.100309
Internal energy at 0 K (Hartree): -466.204795
Internal energy at 298.15 K (Hartree): -466.195843
Enthalpy at 298.15 K (Hartree): -466.194899
Free energy at 298.15 K (Hartree): -466.23909
Heat capacity at 298.15 K (cal/mol K): 31.928
Atomization energy at 0 K (kcal/mol): -1367.48643807
Atomization energy at 298.15 K (kcal/mol): -1374.310598445
Atomization enthalpy at 298.15 K (kcal/mol): -1382.014526438
Atomization free energy at 298.15 K (kcal/mol): -1271.638830883