Molecule SMILES: OC1CCN(CC#N)C1
Rotational constants A, B, C (GHz): 3.2382, 1.04603, 0.97026
Dipole moment mu (Debye): 5.2067
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1270.3041
Zero-point vibrational energy (Hartree): 0.160348
Internal energy at 0 K (Hartree): -419.209084
Internal energy at 298.15 K (Hartree): -419.200224
Enthalpy at 298.15 K (Hartree): -419.19928
Free energy at 298.15 K (Hartree): -419.243482
Heat capacity at 298.15 K (cal/mol K): 32.636
Atomization energy at 0 K (kcal/mol): -1815.6477182891
Atomization energy at 298.15 K (kcal/mol): -1826.9742557391
Atomization enthalpy at 298.15 K (kcal/mol): -1837.643163757
Atomization free energy at 298.15 K (kcal/mol): -1687.361660856