Molecule SMILES: CCN1C2CCC12C#N
Rotational constants A, B, C (GHz): 2.65251, 1.25186, 0.99608
Dipole moment mu (Debye): 4.9127
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1251.5787
Zero-point vibrational energy (Hartree): 0.159317
Internal energy at 0 K (Hartree): -382.042374
Internal energy at 298.15 K (Hartree): -382.033647
Enthalpy at 298.15 K (Hartree): -382.032703
Free energy at 298.15 K (Hartree): -382.076001
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1847.711545662
Atomization energy at 298.15 K (kcal/mol): -1859.122169318
Atomization enthalpy at 298.15 K (kcal/mol): -1869.791077336
Atomization free energy at 298.15 K (kcal/mol): -1719.1977024621