Molecule SMILES: CCC1CCC1(N)C#N
Rotational constants A, B, C (GHz): 2.3826, 1.12989, 1.00448
Dipole moment mu (Debye): 4.4843
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1330.1615
Zero-point vibrational energy (Hartree): 0.18248
Internal energy at 0 K (Hartree): -383.273765
Internal energy at 298.15 K (Hartree): -383.263924
Enthalpy at 298.15 K (Hartree): -383.26298
Free energy at 298.15 K (Hartree): -383.308429
Heat capacity at 298.15 K (cal/mol K): 36.593
Atomization energy at 0 K (kcal/mol): -1992.5688607671
Atomization energy at 298.15 K (kcal/mol): -2005.0575448851
Atomization enthalpy at 298.15 K (kcal/mol): -2016.912444913
Atomization free energy at 298.15 K (kcal/mol): -1851.3347826281