Molecule SMILES: C1OC11CN2N=CN=C12
Rotational constants A, B, C (GHz): 4.5473, 1.36755, 1.14033
Dipole moment mu (Debye): 3.3091
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1014.0859
Zero-point vibrational energy (Hartree): 0.103149
Internal energy at 0 K (Hartree): -432.816043
Internal energy at 298.15 K (Hartree): -432.80942
Enthalpy at 298.15 K (Hartree): -432.808476
Free energy at 298.15 K (Hartree): -432.847437
Heat capacity at 298.15 K (cal/mol K): 24.725
Atomization energy at 0 K (kcal/mol): -1421.092021904
Atomization energy at 298.15 K (kcal/mol): -1429.378905758
Atomization enthalpy at 298.15 K (kcal/mol): -1437.082833751
Atomization free energy at 298.15 K (kcal/mol): -1324.0402249461