Molecule SMILES: CC(C#N)N1CCCC1
Rotational constants A, B, C (GHz): 2.68979, 1.15172, 1.03123
Dipole moment mu (Debye): 3.4001
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1284.2443
Zero-point vibrational energy (Hartree): 0.18386
Internal energy at 0 K (Hartree): -383.29088
Internal energy at 298.15 K (Hartree): -383.281384
Enthalpy at 298.15 K (Hartree): -383.28044
Free energy at 298.15 K (Hartree): -383.328109
Heat capacity at 298.15 K (cal/mol K): 34.069
Atomization energy at 0 K (kcal/mol): -2003.308677302
Atomization energy at 298.15 K (kcal/mol): -2016.013852025
Atomization enthalpy at 298.15 K (kcal/mol): -2027.868752053
Atomization free energy at 298.15 K (kcal/mol): -1863.684159748