Molecule SMILES: NC1(CCC11CN1)C#N
Rotational constants A, B, C (GHz): 2.15576, 1.64379, 1.33025
Dipole moment mu (Debye): 2.9877
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1051.9269
Zero-point vibrational energy (Hartree): 0.148486
Internal energy at 0 K (Hartree): -398.095992
Internal energy at 298.15 K (Hartree): -398.087343
Enthalpy at 298.15 K (Hartree): -398.086398
Free energy at 298.15 K (Hartree): -398.129132
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1732.7531518801
Atomization energy at 298.15 K (kcal/mol): -1743.323540985
Atomization enthalpy at 298.15 K (kcal/mol): -1753.398825489
Atomization free energy at 298.15 K (kcal/mol): -1610.3110857641