Molecule SMILES: CN1C(C#N)C11CCC1
Rotational constants A, B, C (GHz): 2.5432, 1.34557, 1.1293
Dipole moment mu (Debye): 3.3018
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1167.4846
Zero-point vibrational energy (Hartree): 0.158906
Internal energy at 0 K (Hartree): -382.045198
Internal energy at 298.15 K (Hartree): -382.03629
Enthalpy at 298.15 K (Hartree): -382.035346
Free energy at 298.15 K (Hartree): -382.078918
Heat capacity at 298.15 K (cal/mol K): 32.965
Atomization energy at 0 K (kcal/mol): -1849.483631078
Atomization energy at 298.15 K (kcal/mol): -1860.780675605
Atomization enthalpy at 298.15 K (kcal/mol): -1871.449583623
Atomization free energy at 298.15 K (kcal/mol): -1721.028146215