Molecule SMILES: CCN1CC2(CC12)C#N
Rotational constants A, B, C (GHz): 4.66926, 0.93104, 0.84634
Dipole moment mu (Debye): 4.5639
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1389.2875
Zero-point vibrational energy (Hartree): 0.159274
Internal energy at 0 K (Hartree): -382.042318
Internal energy at 298.15 K (Hartree): -382.033568
Enthalpy at 298.15 K (Hartree): -382.032624
Free energy at 298.15 K (Hartree): -382.075919
Heat capacity at 298.15 K (cal/mol K): 32.678
Atomization energy at 0 K (kcal/mol): -1847.6764051581
Atomization energy at 298.15 K (kcal/mol): -1859.0725961071
Atomization enthalpy at 298.15 K (kcal/mol): -1869.741504125
Atomization free energy at 298.15 K (kcal/mol): -1719.146246724