Molecule SMILES: CN1CC1(C)CC#N
Rotational constants A, B, C (GHz): 3.3643, 1.38438, 1.31362
Dipole moment mu (Debye): 4.3186
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1033.8183
Zero-point vibrational energy (Hartree): 0.152335
Internal energy at 0 K (Hartree): -343.974868
Internal energy at 298.15 K (Hartree): -343.965999
Enthalpy at 298.15 K (Hartree): -343.965055
Free energy at 298.15 K (Hartree): -344.008294
Heat capacity at 298.15 K (cal/mol K): 32.056
Atomization energy at 0 K (kcal/mol): -1709.198974056
Atomization energy at 298.15 K (kcal/mol): -1719.6313111811
Atomization enthalpy at 298.15 K (kcal/mol): -1729.707850703
Atomization free energy at 298.15 K (kcal/mol): -1589.686119952