Molecule SMILES: CCC1CCC1C#N
Rotational constants A, B, C (GHz): 2.82854, 1.59959, 1.13219
Dipole moment mu (Debye): 4.0662
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.3005
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1090.6957
Zero-point vibrational energy (Hartree): 0.16592
Internal energy at 0 K (Hartree): -327.941469
Internal energy at 298.15 K (Hartree): -327.933009
Enthalpy at 298.15 K (Hartree): -327.932064
Free energy at 298.15 K (Hartree): -327.974661
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1836.844972309
Atomization energy at 298.15 K (kcal/mol): -1848.4231408681
Atomization enthalpy at 298.15 K (kcal/mol): -1859.092048886
Atomization free energy at 298.15 K (kcal/mol): -1710.8079071321