Molecule SMILES: CN1CCC1(CN)C#N
Rotational constants A, B, C (GHz): 1.85959, 1.52598, 1.38294
Dipole moment mu (Debye): 4.2695
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1128.6103
Zero-point vibrational energy (Hartree): 0.170998
Internal energy at 0 K (Hartree): -399.309563
Internal energy at 298.15 K (Hartree): -399.299739
Enthalpy at 298.15 K (Hartree): -399.298795
Free energy at 298.15 K (Hartree): -399.344137
Heat capacity at 298.15 K (cal/mol K): 35.656
Atomization energy at 0 K (kcal/mol): -1866.4282566051
Atomization energy at 298.15 K (kcal/mol): -1878.038428123
Atomization enthalpy at 298.15 K (kcal/mol): -1889.300332146
Atomization free energy at 298.15 K (kcal/mol): -1731.515076623