Molecule SMILES: CNC1(C#N)C2CCC12
Rotational constants A, B, C (GHz): 2.45347, 1.50466, 1.12857
Dipole moment mu (Debye): 4.9626
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1137.6526
Zero-point vibrational energy (Hartree): 0.159823
Internal energy at 0 K (Hartree): -382.038232
Internal energy at 298.15 K (Hartree): -382.029512
Enthalpy at 298.15 K (Hartree): -382.028568
Free energy at 298.15 K (Hartree): -382.07147
Heat capacity at 298.15 K (cal/mol K): 32.976
Atomization energy at 0 K (kcal/mol): -1845.112403384
Atomization energy at 298.15 K (kcal/mol): -1856.527419603
Atomization enthalpy at 298.15 K (kcal/mol): -1867.196327621
Atomization free energy at 298.15 K (kcal/mol): -1716.354459183