Molecule SMILES: CNC1=CC=NC(=N)O1
Rotational constants A, B, C (GHz): 2.95519, 1.43065, 0.97025
Dipole moment mu (Debye): 5.8649
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1170.4426
Zero-point vibrational energy (Hartree): 0.125453
Internal energy at 0 K (Hartree): -434.102329
Internal energy at 298.15 K (Hartree): -434.093864
Enthalpy at 298.15 K (Hartree): -434.09292
Free energy at 298.15 K (Hartree): -434.136281
Heat capacity at 298.15 K (cal/mol K): 30.354
Atomization energy at 0 K (kcal/mol): -1600.396443564
Atomization energy at 298.15 K (kcal/mol): -1609.304561328
Atomization enthalpy at 298.15 K (kcal/mol): -1618.194481331
Atomization free energy at 298.15 K (kcal/mol): -1491.578852856