Molecule SMILES: CC1=COC(N)=NC1=N
Rotational constants A, B, C (GHz): 3.23133, 1.41681, 0.9914
Dipole moment mu (Debye): 4.3303
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1148.837
Zero-point vibrational energy (Hartree): 0.125927
Internal energy at 0 K (Hartree): -434.118552
Internal energy at 298.15 K (Hartree): -434.110361
Enthalpy at 298.15 K (Hartree): -434.109417
Free energy at 298.15 K (Hartree): -434.151104
Heat capacity at 298.15 K (cal/mol K): 31.14
Atomization energy at 0 K (kcal/mol): -1610.5765220711
Atomization energy at 298.15 K (kcal/mol): -1619.656577301
Atomization enthalpy at 298.15 K (kcal/mol): -1628.546497304
Atomization free energy at 298.15 K (kcal/mol): -1500.880418763