Molecule SMILES: c1nn(c(=O)o1)CC#N
Rotational constants A, B, C (GHz): 3.21289, 1.27292, 1.02165
Dipole moment mu (Debye): 3.5631
Isotropic polarizability alpha (Bohr^3): 59.92
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1089.1418
Zero-point vibrational energy (Hartree): 0.078525
Internal energy at 0 K (Hartree): -468.841463
Internal energy at 298.15 K (Hartree): -468.83404
Enthalpy at 298.15 K (Hartree): -468.833096
Free energy at 298.15 K (Hartree): -468.874683
Heat capacity at 298.15 K (cal/mol K): 25.665
Atomization energy at 0 K (kcal/mol): -1300.710067835
Atomization energy at 298.15 K (kcal/mol): -1306.7172114921
Atomization enthalpy at 298.15 K (kcal/mol): -1313.2351474751
Atomization free energy at 298.15 K (kcal/mol): -1217.9190404111