Molecule SMILES: CC12CN3CC1(C#N)C23
Rotational constants A, B, C (GHz): 2.79562, 1.6811, 1.21312
Dipole moment mu (Debye): 3.2904
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1024.1021
Zero-point vibrational energy (Hartree): 0.136862
Internal energy at 0 K (Hartree): -380.814825
Internal energy at 298.15 K (Hartree): -380.807191
Enthalpy at 298.15 K (Hartree): -380.806247
Free energy at 298.15 K (Hartree): -380.846733
Heat capacity at 298.15 K (cal/mol K): 29.626
Atomization energy at 0 K (kcal/mol): -1705.265120135
Atomization energy at 298.15 K (kcal/mol): -1715.5845056401
Atomization enthalpy at 298.15 K (kcal/mol): -1725.067421648
Atomization free energy at 298.15 K (kcal/mol): -1589.043550736