Molecule SMILES: CCC1(C#N)C2CCN12
Rotational constants A, B, C (GHz): 2.4685, 1.46846, 1.10799
Dipole moment mu (Debye): 5.1906
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1155.5372
Zero-point vibrational energy (Hartree): 0.159476
Internal energy at 0 K (Hartree): -382.037647
Internal energy at 298.15 K (Hartree): -382.028962
Enthalpy at 298.15 K (Hartree): -382.028018
Free energy at 298.15 K (Hartree): -382.07104
Heat capacity at 298.15 K (cal/mol K): 32.688
Atomization energy at 0 K (kcal/mol): -1844.745310619
Atomization energy at 298.15 K (kcal/mol): -1856.182289653
Atomization enthalpy at 298.15 K (kcal/mol): -1866.851197671
Atomization free energy at 298.15 K (kcal/mol): -1716.084630313