Molecule SMILES: c1[nH]c2c(n1)OC=NC2
Rotational constants A, B, C (GHz): 3.81775, 1.69348, 1.1816
Dipole moment mu (Debye): 3.9425
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 951.1778
Zero-point vibrational energy (Hartree): 0.105445
Internal energy at 0 K (Hartree): -432.90889
Internal energy at 298.15 K (Hartree): -432.902537
Enthalpy at 298.15 K (Hartree): -432.901592
Free energy at 298.15 K (Hartree): -432.939776
Heat capacity at 298.15 K (cal/mol K): 24.583
Atomization energy at 0 K (kcal/mol): -1479.354350027
Atomization energy at 298.15 K (kcal/mol): -1487.810661311
Atomization enthalpy at 298.15 K (kcal/mol): -1495.513961795
Atomization free energy at 298.15 K (kcal/mol): -1381.983778497