Molecule SMILES: OC1CNCC(C1)C#N
Rotational constants A, B, C (GHz): 2.37625, 1.34006, 1.09378
Dipole moment mu (Debye): 2.6581
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1168.5298
Zero-point vibrational energy (Hartree): 0.161734
Internal energy at 0 K (Hartree): -419.225769
Internal energy at 298.15 K (Hartree): -419.217266
Enthalpy at 298.15 K (Hartree): -419.216322
Free energy at 298.15 K (Hartree): -419.258801
Heat capacity at 298.15 K (cal/mol K): 32.567
Atomization energy at 0 K (kcal/mol): -1826.1177059541
Atomization energy at 298.15 K (kcal/mol): -1837.668264117
Atomization enthalpy at 298.15 K (kcal/mol): -1848.337172135
Atomization free energy at 298.15 K (kcal/mol): -1696.974471227