Molecule SMILES: CN1C2CC(C2)C1C#N
Rotational constants A, B, C (GHz): 2.56097, 1.60696, 1.21247
Dipole moment mu (Debye): 4.652
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1073.867
Zero-point vibrational energy (Hartree): 0.161367
Internal energy at 0 K (Hartree): -382.054135
Internal energy at 298.15 K (Hartree): -382.046369
Enthalpy at 298.15 K (Hartree): -382.045425
Free energy at 298.15 K (Hartree): -382.086263
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -1855.091679011
Atomization energy at 298.15 K (kcal/mol): -1867.1053388161
Atomization enthalpy at 298.15 K (kcal/mol): -1877.774246834
Atomization free energy at 298.15 K (kcal/mol): -1725.63719982