Molecule SMILES: C[NH2+]CC[C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.45504, 0.82765, 0.66431
Dipole moment mu (Debye): 18.1581
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.139
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.0995
Electronic spatial extent r2 (Bohr^2): 1675.784
Zero-point vibrational energy (Hartree): 0.148296
Internal energy at 0 K (Hartree): -398.069532
Internal energy at 298.15 K (Hartree): -398.059279
Enthalpy at 298.15 K (Hartree): -398.058335
Free energy at 298.15 K (Hartree): -398.106841
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1716.14926374
Atomization energy at 298.15 K (kcal/mol): -1725.7131284091
Atomization enthalpy at 298.15 K (kcal/mol): -1735.789040422
Atomization free energy at 298.15 K (kcal/mol): -1596.3232826451