Molecule SMILES: CC(CN1CCC1)C#N
Rotational constants A, B, C (GHz): 3.90423, 0.78827, 0.75018
Dipole moment mu (Debye): 4.3651
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1585.934
Zero-point vibrational energy (Hartree): 0.182717
Internal energy at 0 K (Hartree): -383.264794
Internal energy at 298.15 K (Hartree): -383.255214
Enthalpy at 298.15 K (Hartree): -383.254269
Free energy at 298.15 K (Hartree): -383.299963
Heat capacity at 298.15 K (cal/mol K): 34.629
Atomization energy at 0 K (kcal/mol): -1986.939477528
Atomization energy at 298.15 K (kcal/mol): -1999.5919414951
Atomization enthalpy at 298.15 K (kcal/mol): -2011.446214014
Atomization free energy at 298.15 K (kcal/mol): -1846.022291434