Molecule SMILES: c1c(con1)NCC#N
Rotational constants A, B, C (GHz): 7.47746, 0.73879, 0.67604
Dipole moment mu (Debye): 1.1495
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1512.313
Zero-point vibrational energy (Hartree): 0.101915
Internal energy at 0 K (Hartree): -432.849516
Internal energy at 298.15 K (Hartree): -432.841651
Enthalpy at 298.15 K (Hartree): -432.840707
Free energy at 298.15 K (Hartree): -432.883029
Heat capacity at 298.15 K (cal/mol K): 27.845
Atomization energy at 0 K (kcal/mol): -1442.096630661
Atomization energy at 298.15 K (kcal/mol): -1449.604148337
Atomization enthalpy at 298.15 K (kcal/mol): -1457.30807633
Atomization free energy at 298.15 K (kcal/mol): -1346.374525274