Molecule SMILES: CC12NC3CC1(C#N)C23
Rotational constants A, B, C (GHz): 2.79719, 1.68302, 1.22586
Dipole moment mu (Debye): 4.5039
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1018.9111
Zero-point vibrational energy (Hartree): 0.137031
Internal energy at 0 K (Hartree): -380.821903
Internal energy at 298.15 K (Hartree): -380.814277
Enthalpy at 298.15 K (Hartree): -380.813332
Free energy at 298.15 K (Hartree): -380.853776
Heat capacity at 298.15 K (cal/mol K): 29.839
Atomization energy at 0 K (kcal/mol): -1709.7066288371
Atomization energy at 298.15 K (kcal/mol): -1720.0310344141
Atomization enthalpy at 298.15 K (kcal/mol): -1729.513322913
Atomization free energy at 298.15 K (kcal/mol): -1593.463096623