Molecule SMILES: CC12CN3C(C13)C2C#N
Rotational constants A, B, C (GHz): 2.60232, 1.66584, 1.33143
Dipole moment mu (Debye): 4.2353
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1000.2993
Zero-point vibrational energy (Hartree): 0.136733
Internal energy at 0 K (Hartree): -380.82147
Internal energy at 298.15 K (Hartree): -380.813923
Enthalpy at 298.15 K (Hartree): -380.812978
Free energy at 298.15 K (Hartree): -380.85334
Heat capacity at 298.15 K (cal/mol K): 29.368
Atomization energy at 0 K (kcal/mol): -1709.43491744
Atomization energy at 298.15 K (kcal/mol): -1719.8088962281
Atomization enthalpy at 298.15 K (kcal/mol): -1729.291184727
Atomization free energy at 298.15 K (kcal/mol): -1593.189502699