Molecule SMILES: NC1=NOC(OC=N)=C1
Rotational constants A, B, C (GHz): 7.37741, 0.85194, 0.76654
Dipole moment mu (Debye): 1.7695
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1394.0611
Zero-point vibrational energy (Hartree): 0.101138
Internal energy at 0 K (Hartree): -469.990088
Internal energy at 298.15 K (Hartree): -469.98195
Enthalpy at 298.15 K (Hartree): -469.981006
Free energy at 298.15 K (Hartree): -470.023726
Heat capacity at 298.15 K (cal/mol K): 29.235
Atomization energy at 0 K (kcal/mol): -1393.630973046
Atomization energy at 298.15 K (kcal/mol): -1400.966553256
Atomization enthalpy at 298.15 K (kcal/mol): -1408.670481249
Atomization free energy at 298.15 K (kcal/mol): -1297.731282612