Molecule SMILES: C1CC1C1(CN1)C1CN1
Rotational constants A, B, C (GHz): 2.89762, 1.30626, 1.05702
Dipole moment mu (Debye): 2.6369
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1210.2226
Zero-point vibrational energy (Hartree): 0.184022
Internal energy at 0 K (Hartree): -383.197529
Internal energy at 298.15 K (Hartree): -383.188905
Enthalpy at 298.15 K (Hartree): -383.187961
Free energy at 298.15 K (Hartree): -383.231173
Heat capacity at 298.15 K (cal/mol K): 33.34
Atomization energy at 0 K (kcal/mol): -1944.730084643
Atomization energy at 298.15 K (kcal/mol): -1957.982447214
Atomization enthalpy at 298.15 K (kcal/mol): -1969.837347242
Atomization free energy at 298.15 K (kcal/mol): -1802.8559473241