Molecule SMILES: OC1(C#N)C2C3NC2C13
Rotational constants A, B, C (GHz): 3.59173, 1.45855, 1.19294
Dipole moment mu (Debye): 3.2575
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 999.2204
Zero-point vibrational energy (Hartree): 0.112949
Internal energy at 0 K (Hartree): -416.712112
Internal energy at 298.15 K (Hartree): -416.704925
Enthalpy at 298.15 K (Hartree): -416.703981
Free energy at 298.15 K (Hartree): -416.743646
Heat capacity at 298.15 K (cal/mol K): 28.053
Atomization energy at 0 K (kcal/mol): -1504.478555369
Atomization energy at 298.15 K (kcal/mol): -1513.3007044
Atomization enthalpy at 298.15 K (kcal/mol): -1521.597628398
Atomization free energy at 298.15 K (kcal/mol): -1401.1372357041