Molecule SMILES: c1c(c(oc1N)N)C#N
Rotational constants A, B, C (GHz): 3.25742, 1.23299, 0.89948
Dipole moment mu (Debye): 5.5554
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1202.603
Zero-point vibrational energy (Hartree): 0.102042
Internal energy at 0 K (Hartree): -432.91262
Internal energy at 298.15 K (Hartree): -432.904222
Enthalpy at 298.15 K (Hartree): -432.903278
Free energy at 298.15 K (Hartree): -432.945576
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1481.694958597
Atomization energy at 298.15 K (kcal/mol): -1488.868013976
Atomization enthalpy at 298.15 K (kcal/mol): -1496.571941969
Atomization free energy at 298.15 K (kcal/mol): -1385.623330697