Molecule SMILES: CC1(CC2(CC2)N1)C#N
Rotational constants A, B, C (GHz): 3.51575, 1.10822, 0.98797
Dipole moment mu (Debye): 4.8257
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1251.5207
Zero-point vibrational energy (Hartree): 0.158747
Internal energy at 0 K (Hartree): -382.049646
Internal energy at 298.15 K (Hartree): -382.040865
Enthalpy at 298.15 K (Hartree): -382.039921
Free energy at 298.15 K (Hartree): -382.083043
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1852.2747911101
Atomization energy at 298.15 K (kcal/mol): -1863.6515292801
Atomization enthalpy at 298.15 K (kcal/mol): -1874.320437298
Atomization free energy at 298.15 K (kcal/mol): -1723.6166208401