Molecule SMILES: O=C([N-]C1C[NH2+]C1)C#N
Rotational constants A, B, C (GHz): 3.8601, 0.98381, 0.90221
Dipole moment mu (Debye): 12.9644
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1285.4783
Zero-point vibrational energy (Hartree): 0.12613
Internal energy at 0 K (Hartree): -434.016751
Internal energy at 298.15 K (Hartree): -434.008559
Enthalpy at 298.15 K (Hartree): -434.007615
Free energy at 298.15 K (Hartree): -434.050254
Heat capacity at 298.15 K (cal/mol K): 29.631
Atomization energy at 0 K (kcal/mol): -1546.695478362
Atomization energy at 298.15 K (kcal/mol): -1555.774906083
Atomization enthalpy at 298.15 K (kcal/mol): -1564.664826086
Atomization free energy at 298.15 K (kcal/mol): -1437.596136113