Molecule SMILES: CC1=NC(=N)C(C)=NO1
Rotational constants A, B, C (GHz): 3.21721, 1.41943, 0.99699
Dipole moment mu (Debye): 1.6844
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1160.8834
Zero-point vibrational energy (Hartree): 0.123505
Internal energy at 0 K (Hartree): -434.071664
Internal energy at 298.15 K (Hartree): -434.063158
Enthalpy at 298.15 K (Hartree): -434.062214
Free energy at 298.15 K (Hartree): -434.105098
Heat capacity at 298.15 K (cal/mol K): 30.888
Atomization energy at 0 K (kcal/mol): -1581.153880079
Atomization energy at 298.15 K (kcal/mol): -1590.036269974
Atomization enthalpy at 298.15 K (kcal/mol): -1598.926189977
Atomization free energy at 298.15 K (kcal/mol): -1472.011239709