Molecule SMILES: NC1=CC(=NO)C2NC12
Rotational constants A, B, C (GHz): 3.00323, 1.31013, 0.96513
Dipole moment mu (Debye): 3.2508
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1176.9068
Zero-point vibrational energy (Hartree): 0.125773
Internal energy at 0 K (Hartree): -434.008612
Internal energy at 298.15 K (Hartree): -434.000729
Enthalpy at 298.15 K (Hartree): -433.999785
Free energy at 298.15 K (Hartree): -434.040714
Heat capacity at 298.15 K (cal/mol K): 31.072
Atomization energy at 0 K (kcal/mol): -1541.588182611
Atomization energy at 298.15 K (kcal/mol): -1550.861510613
Atomization enthalpy at 298.15 K (kcal/mol): -1559.751430616
Atomization free energy at 298.15 K (kcal/mol): -1431.609700253