Molecule SMILES: CN1CC1C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.25997, 1.4437, 1.1993
Dipole moment mu (Debye): 3.096
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1140.7337
Zero-point vibrational energy (Hartree): 0.158897
Internal energy at 0 K (Hartree): -382.036284
Internal energy at 298.15 K (Hartree): -382.0273
Enthalpy at 298.15 K (Hartree): -382.026355
Free energy at 298.15 K (Hartree): -382.070109
Heat capacity at 298.15 K (cal/mol K): 33.501
Atomization energy at 0 K (kcal/mol): -1843.8900158521
Atomization energy at 298.15 K (kcal/mol): -1855.1393696951
Atomization enthalpy at 298.15 K (kcal/mol): -1865.807650204
Atomization free energy at 298.15 K (kcal/mol): -1715.500419434