Molecule SMILES: CC1N2CC1(CC2)C#N
Rotational constants A, B, C (GHz): 2.51286, 1.62944, 1.21767
Dipole moment mu (Debye): 3.0509
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1070.7012
Zero-point vibrational energy (Hartree): 0.16171
Internal energy at 0 K (Hartree): -382.057491
Internal energy at 298.15 K (Hartree): -382.049609
Enthalpy at 298.15 K (Hartree): -382.048665
Free energy at 298.15 K (Hartree): -382.089651
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1857.1975992151
Atomization energy at 298.15 K (kcal/mol): -1869.138467976
Atomization enthalpy at 298.15 K (kcal/mol): -1879.807375994
Atomization free energy at 298.15 K (kcal/mol): -1727.763200312