Molecule SMILES: OC(CN1CCC1)C#N
Rotational constants A, B, C (GHz): 4.47527, 0.78857, 0.75857
Dipole moment mu (Debye): 5.9799
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1526.9778
Zero-point vibrational energy (Hartree): 0.159501
Internal energy at 0 K (Hartree): -419.186206
Internal energy at 298.15 K (Hartree): -419.177145
Enthalpy at 298.15 K (Hartree): -419.176201
Free energy at 298.15 K (Hartree): -419.220869
Heat capacity at 298.15 K (cal/mol K): 32.811
Atomization energy at 0 K (kcal/mol): -1801.2915673871
Atomization energy at 298.15 K (kcal/mol): -1812.491975528
Atomization enthalpy at 298.15 K (kcal/mol): -1823.160883546
Atomization free energy at 298.15 K (kcal/mol): -1673.171799839