Molecule SMILES: CC1CCCC1C#N
Rotational constants A, B, C (GHz): 2.42978, 2.11961, 1.46343
Dipole moment mu (Debye): 3.9739
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.3079
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 945.878
Zero-point vibrational energy (Hartree): 0.167267
Internal energy at 0 K (Hartree): -327.968104
Internal energy at 298.15 K (Hartree): -327.959965
Enthalpy at 298.15 K (Hartree): -327.959021
Free energy at 298.15 K (Hartree): -328.001013
Heat capacity at 298.15 K (cal/mol K): 30.003
Atomization energy at 0 K (kcal/mol): -1853.558674524
Atomization energy at 298.15 K (kcal/mol): -1865.3382734721
Atomization enthalpy at 298.15 K (kcal/mol): -1876.007808999
Atomization free energy at 298.15 K (kcal/mol): -1727.3440243001