Molecule SMILES: C#N
Rotational constants A, B, C (GHz): 0, 44.593883, 44.593883
Dipole moment mu (Debye): 2.8937
Isotropic polarizability alpha (Bohr^3): 12.99
HOMO energy (Hartree): -0.3604
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.3796
Electronic spatial extent r2 (Bohr^2): 48.7476
Zero-point vibrational energy (Hartree): 0.016601
Internal energy at 0 K (Hartree): -93.411888
Internal energy at 298.15 K (Hartree): -93.40937
Enthalpy at 298.15 K (Hartree): -93.408425
Free energy at 298.15 K (Hartree): -93.431246
Heat capacity at 298.15 K (cal/mol K): 6.278
Atomization energy at 0 K (kcal/mol): -301.820533838
Atomization energy at 298.15 K (kcal/mol): -302.906751917
Atomization enthalpy at 298.15 K (kcal/mol): -304.091488909
Atomization free energy at 298.15 K (kcal/mol): -288.720028445