Molecule SMILES: CCN1CC2CC12C#N
Rotational constants A, B, C (GHz): 2.51178, 1.30755, 1.00992
Dipole moment mu (Debye): 4.5576
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1239.4658
Zero-point vibrational energy (Hartree): 0.159139
Internal energy at 0 K (Hartree): -382.041094
Internal energy at 298.15 K (Hartree): -382.032337
Enthalpy at 298.15 K (Hartree): -382.031393
Free energy at 298.15 K (Hartree): -382.074704
Heat capacity at 298.15 K (cal/mol K): 32.769
Atomization energy at 0 K (kcal/mol): -1846.908334142
Atomization energy at 298.15 K (kcal/mol): -1858.300132528
Atomization enthalpy at 298.15 K (kcal/mol): -1868.969040546
Atomization free energy at 298.15 K (kcal/mol): -1718.383823289