Molecule SMILES: c1c(c(oc1N)C#N)N
Rotational constants A, B, C (GHz): 2.87722, 1.34079, 0.91608
Dipole moment mu (Debye): 6.3788
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1183.3351
Zero-point vibrational energy (Hartree): 0.102419
Internal energy at 0 K (Hartree): -432.911322
Internal energy at 298.15 K (Hartree): -432.903069
Enthalpy at 298.15 K (Hartree): -432.902125
Free energy at 298.15 K (Hartree): -432.943927
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1480.880451915
Atomization energy at 298.15 K (kcal/mol): -1488.1444960991
Atomization enthalpy at 298.15 K (kcal/mol): -1495.848424092
Atomization free energy at 298.15 K (kcal/mol): -1384.588568356