Molecule SMILES: CNC1=NC(=N)OC=C1
Rotational constants A, B, C (GHz): 3.02304, 1.36388, 0.94542
Dipole moment mu (Debye): 5.8393
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1195.1688
Zero-point vibrational energy (Hartree): 0.125221
Internal energy at 0 K (Hartree): -434.105497
Internal energy at 298.15 K (Hartree): -434.096907
Enthalpy at 298.15 K (Hartree): -434.095963
Free energy at 298.15 K (Hartree): -434.139936
Heat capacity at 298.15 K (cal/mol K): 30.712
Atomization energy at 0 K (kcal/mol): -1602.384392076
Atomization energy at 298.15 K (kcal/mol): -1611.214071215
Atomization enthalpy at 298.15 K (kcal/mol): -1620.103991218
Atomization free energy at 298.15 K (kcal/mol): -1493.872398251