Molecule SMILES: NC12CCC1(NC2)C#N
Rotational constants A, B, C (GHz): 2.32849, 1.50608, 1.47286
Dipole moment mu (Debye): 4.3122
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1027.6608
Zero-point vibrational energy (Hartree): 0.148891
Internal energy at 0 K (Hartree): -398.100226
Internal energy at 298.15 K (Hartree): -398.091796
Enthalpy at 298.15 K (Hartree): -398.090852
Free energy at 298.15 K (Hartree): -398.133047
Heat capacity at 298.15 K (cal/mol K): 32.379
Atomization energy at 0 K (kcal/mol): -1735.410024986
Atomization energy at 298.15 K (kcal/mol): -1746.117838562
Atomization enthalpy at 298.15 K (kcal/mol): -1756.193750575
Atomization free energy at 298.15 K (kcal/mol): -1612.767783499