Molecule SMILES: c1c(oc(c1N)N)C#N
Rotational constants A, B, C (GHz): 3.81805, 1.11311, 0.8664
Dipole moment mu (Debye): 6.0747
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1241.4884
Zero-point vibrational energy (Hartree): 0.102424
Internal energy at 0 K (Hartree): -432.902935
Internal energy at 298.15 K (Hartree): -432.89467
Enthalpy at 298.15 K (Hartree): -432.893726
Free energy at 298.15 K (Hartree): -432.935682
Heat capacity at 298.15 K (cal/mol K): 30.533
Atomization energy at 0 K (kcal/mol): -1475.617533932
Atomization energy at 298.15 K (kcal/mol): -1482.8740480081
Atomization enthalpy at 298.15 K (kcal/mol): -1490.577976001
Atomization free energy at 298.15 K (kcal/mol): -1379.414756651