Molecule SMILES: CC1CN1CCC#N
Rotational constants A, B, C (GHz): 5.3589, 0.9142, 0.83431
Dipole moment mu (Debye): 4.2449
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1360.2664
Zero-point vibrational energy (Hartree): 0.153195
Internal energy at 0 K (Hartree): -343.972321
Internal energy at 298.15 K (Hartree): -343.963579
Enthalpy at 298.15 K (Hartree): -343.962635
Free energy at 298.15 K (Hartree): -344.006301
Heat capacity at 298.15 K (cal/mol K): 30.988
Atomization energy at 0 K (kcal/mol): -1707.600708633
Atomization energy at 298.15 K (kcal/mol): -1718.112739401
Atomization enthalpy at 298.15 K (kcal/mol): -1728.189278923
Atomization free energy at 298.15 K (kcal/mol): -1588.435494515