Molecule SMILES: CNC1=CC(=O)N=NO1
Rotational constants A, B, C (GHz): 1.69896, 1.01175, 0.65425
Dipole moment mu (Debye): 4.4737
Isotropic polarizability alpha (Bohr^3): 66.3
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1606.8493
Zero-point vibrational energy (Hartree): 0.094427
Internal energy at 0 K (Hartree): -470.082415
Internal energy at 298.15 K (Hartree): -470.070349
Enthalpy at 298.15 K (Hartree): -470.069405
Free energy at 298.15 K (Hartree): -470.126516
Heat capacity at 298.15 K (cal/mol K): 35.32
Atomization energy at 0 K (kcal/mol): -1451.5669964891
Atomization energy at 298.15 K (kcal/mol): -1456.437721347
Atomization enthalpy at 298.15 K (kcal/mol): -1464.1416493401
Atomization free energy at 298.15 K (kcal/mol): -1362.232932722