Molecule SMILES: OC(CN1CC1)C#N
Rotational constants A, B, C (GHz): 5.25251, 1.11155, 0.97237
Dipole moment mu (Debye): 3.6119
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1159.4808
Zero-point vibrational energy (Hartree): 0.129681
Internal energy at 0 K (Hartree): -379.889097
Internal energy at 298.15 K (Hartree): -379.880771
Enthalpy at 298.15 K (Hartree): -379.879827
Free energy at 298.15 K (Hartree): -379.922348
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1519.043666768
Atomization energy at 298.15 K (kcal/mol): -1528.039008283
Atomization enthalpy at 298.15 K (kcal/mol): -1536.929555795
Atomization free energy at 298.15 K (kcal/mol): -1412.535936689