Molecule SMILES: [NH3+]C1C2[N-]C(=O)C12C#N
Rotational constants A, B, C (GHz): 1.28097, 0.85386, 0.52902
Dipole moment mu (Debye): 6.3828
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1979.9614
Zero-point vibrational energy (Hartree): 0.095722
Internal energy at 0 K (Hartree): -432.846334
Internal energy at 298.15 K (Hartree): -432.834822
Enthalpy at 298.15 K (Hartree): -432.833878
Free energy at 298.15 K (Hartree): -432.889269
Heat capacity at 298.15 K (cal/mol K): 35.593
Atomization energy at 0 K (kcal/mol): -1440.099897023
Atomization energy at 298.15 K (kcal/mol): -1445.318889376
Atomization enthalpy at 298.15 K (kcal/mol): -1453.0228173691
Atomization free energy at 298.15 K (kcal/mol): -1350.2901814341