Molecule SMILES: c1nc(c(o1)CC#N)N
Rotational constants A, B, C (GHz): 3.32183, 1.31548, 0.97287
Dipole moment mu (Debye): 2.4284
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1122.5123
Zero-point vibrational energy (Hartree): 0.102461
Internal energy at 0 K (Hartree): -432.91001
Internal energy at 298.15 K (Hartree): -432.902068
Enthalpy at 298.15 K (Hartree): -432.901124
Free energy at 298.15 K (Hartree): -432.94316
Heat capacity at 298.15 K (cal/mol K): 28.719
Atomization energy at 0 K (kcal/mol): -1480.057160107
Atomization energy at 298.15 K (kcal/mol): -1487.51635959
Atomization enthalpy at 298.15 K (kcal/mol): -1495.220287583
Atomization free energy at 298.15 K (kcal/mol): -1384.107268953