Molecule SMILES: c1c(non1)NCC#N
Rotational constants A, B, C (GHz): 7.52752, 0.75011, 0.6916
Dipole moment mu (Debye): 2.4798
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1473.6787
Zero-point vibrational energy (Hartree): 0.089869
Internal energy at 0 K (Hartree): -448.879543
Internal energy at 298.15 K (Hartree): -448.871737
Enthalpy at 298.15 K (Hartree): -448.870792
Free energy at 298.15 K (Hartree): -448.913509
Heat capacity at 298.15 K (cal/mol K): 26.901
Atomization energy at 0 K (kcal/mol): -1312.33467206
Atomization energy at 298.15 K (kcal/mol): -1318.990032514
Atomization enthalpy at 298.15 K (kcal/mol): -1326.100336993
Atomization free energy at 298.15 K (kcal/mol): -1223.274202217