Molecule SMILES: CC1=NC(=N)C=NO1
Rotational constants A, B, C (GHz): 3.93536, 1.99594, 1.33525
Dipole moment mu (Debye): 1.7819
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 862.5346
Zero-point vibrational energy (Hartree): 0.095661
Internal energy at 0 K (Hartree): -394.764894
Internal energy at 298.15 K (Hartree): -394.757946
Enthalpy at 298.15 K (Hartree): -394.757001
Free energy at 298.15 K (Hartree): -394.796519
Heat capacity at 298.15 K (cal/mol K): 24.941
Atomization energy at 0 K (kcal/mol): -1292.843615011
Atomization energy at 298.15 K (kcal/mol): -1300.037378187
Atomization enthalpy at 298.15 K (kcal/mol): -1307.148310175
Atomization free energy at 298.15 K (kcal/mol): -1205.063891037