Molecule SMILES: CN1CCC2(CC12)C#N
Rotational constants A, B, C (GHz): 2.99513, 1.22834, 1.19535
Dipole moment mu (Debye): 4.1147
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1142.7161
Zero-point vibrational energy (Hartree): 0.161154
Internal energy at 0 K (Hartree): -382.071058
Internal energy at 298.15 K (Hartree): -382.062877
Enthalpy at 298.15 K (Hartree): -382.061933
Free energy at 298.15 K (Hartree): -382.103616
Heat capacity at 298.15 K (cal/mol K): 31.738
Atomization energy at 0 K (kcal/mol): -1865.711013818
Atomization energy at 298.15 K (kcal/mol): -1877.4642573881
Atomization enthalpy at 298.15 K (kcal/mol): -1888.133165406
Atomization free energy at 298.15 K (kcal/mol): -1736.526363497