Molecule SMILES: CC1CN(C1)CC#N
Rotational constants A, B, C (GHz): 5.32611, 1.08682, 0.99282
Dipole moment mu (Debye): 4.3933
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1196.3072
Zero-point vibrational energy (Hartree): 0.153875
Internal energy at 0 K (Hartree): -343.97339
Internal energy at 298.15 K (Hartree): -343.965112
Enthalpy at 298.15 K (Hartree): -343.964167
Free energy at 298.15 K (Hartree): -344.006538
Heat capacity at 298.15 K (cal/mol K): 29.853
Atomization energy at 0 K (kcal/mol): -1708.271515754
Atomization energy at 298.15 K (kcal/mol): -1719.074710698
Atomization enthalpy at 298.15 K (kcal/mol): -1729.150622711
Atomization free energy at 298.15 K (kcal/mol): -1588.584214148