Molecule SMILES: CC1=NC(OC=N)=NO1
Rotational constants A, B, C (GHz): 7.25231, 0.86697, 0.77972
Dipole moment mu (Debye): 3.0385
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1394.2771
Zero-point vibrational energy (Hartree): 0.100261
Internal energy at 0 K (Hartree): -470.008516
Internal energy at 298.15 K (Hartree): -470.000162
Enthalpy at 298.15 K (Hartree): -469.999218
Free energy at 298.15 K (Hartree): -470.043142
Heat capacity at 298.15 K (cal/mol K): 28.195
Atomization energy at 0 K (kcal/mol): -1405.194708898
Atomization energy at 298.15 K (kcal/mol): -1412.394747164
Atomization enthalpy at 298.15 K (kcal/mol): -1420.098675157
Atomization free energy at 298.15 K (kcal/mol): -1309.914997356