Molecule SMILES: N=COC1=NC=NN=N1
Rotational constants A, B, C (GHz): 5.76233, 1.0528, 0.89016
Dipole moment mu (Debye): 0.5072
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.1028
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1187.2067
Zero-point vibrational energy (Hartree): 0.077875
Internal energy at 0 K (Hartree): -464.956466
Internal energy at 298.15 K (Hartree): -464.949194
Enthalpy at 298.15 K (Hartree): -464.94825
Free energy at 298.15 K (Hartree): -464.989411
Heat capacity at 298.15 K (cal/mol K): 24.947
Atomization energy at 0 K (kcal/mol): -1212.000375523
Atomization energy at 298.15 K (kcal/mol): -1218.10164553
Atomization enthalpy at 298.15 K (kcal/mol): -1224.619581513
Atomization free energy at 298.15 K (kcal/mol): -1128.676592958