Molecule SMILES: CN1CCC2CC12C#N
Rotational constants A, B, C (GHz): 2.59069, 1.65306, 1.19835
Dipole moment mu (Debye): 4.3267
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1070.663
Zero-point vibrational energy (Hartree): 0.16087
Internal energy at 0 K (Hartree): -382.066147
Internal energy at 298.15 K (Hartree): -382.057959
Enthalpy at 298.15 K (Hartree): -382.057015
Free energy at 298.15 K (Hartree): -382.098665
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1862.629317119
Atomization energy at 298.15 K (kcal/mol): -1874.378168126
Atomization enthalpy at 298.15 K (kcal/mol): -1885.047076144
Atomization free energy at 298.15 K (kcal/mol): -1733.419566438