Molecule SMILES: c1conc1NCC#N
Rotational constants A, B, C (GHz): 7.39265, 0.75082, 0.69245
Dipole moment mu (Debye): 4.1331
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1493.2296
Zero-point vibrational energy (Hartree): 0.102068
Internal energy at 0 K (Hartree): -432.857999
Internal energy at 298.15 K (Hartree): -432.850107
Enthalpy at 298.15 K (Hartree): -432.849163
Free energy at 298.15 K (Hartree): -432.891887
Heat capacity at 298.15 K (cal/mol K): 27.743
Atomization energy at 0 K (kcal/mol): -1447.419789508
Atomization energy at 298.15 K (kcal/mol): -1454.910364441
Atomization enthalpy at 298.15 K (kcal/mol): -1462.614292434
Atomization free energy at 298.15 K (kcal/mol): -1351.932999996