Molecule SMILES: c1nc(n(n1)CC#N)O
Rotational constants A, B, C (GHz): 3.06389, 1.30462, 1.04605
Dipole moment mu (Debye): 3.728
Isotropic polarizability alpha (Bohr^3): 63.3
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1091.2885
Zero-point vibrational energy (Hartree): 0.091204
Internal energy at 0 K (Hartree): -448.956813
Internal energy at 298.15 K (Hartree): -448.949158
Enthalpy at 298.15 K (Hartree): -448.948214
Free energy at 298.15 K (Hartree): -448.990333
Heat capacity at 298.15 K (cal/mol K): 26.938
Atomization energy at 0 K (kcal/mol): -1360.82229249
Atomization energy at 298.15 K (kcal/mol): -1367.572406803
Atomization enthalpy at 298.15 K (kcal/mol): -1374.683338791
Atomization free energy at 298.15 K (kcal/mol): -1271.481953633