Molecule SMILES: CC1C2NC1C2C#N
Rotational constants A, B, C (GHz): 4.12073, 1.60224, 1.33452
Dipole moment mu (Debye): 2.8977
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 931.736
Zero-point vibrational energy (Hartree): 0.131871
Internal energy at 0 K (Hartree): -342.72782
Internal energy at 298.15 K (Hartree): -342.720793
Enthalpy at 298.15 K (Hartree): -342.719849
Free energy at 298.15 K (Hartree): -342.758955
Heat capacity at 298.15 K (cal/mol K): 26.839
Atomization energy at 0 K (kcal/mol): -1554.516750538
Atomization energy at 298.15 K (kcal/mol): -1564.3278537531
Atomization enthalpy at 298.15 K (kcal/mol): -1573.218401265
Atomization free energy at 298.15 K (kcal/mol): -1446.937235087