Molecule SMILES: OCC1CNC(C1)C#N
Rotational constants A, B, C (GHz): 4.80452, 0.81691, 0.73822
Dipole moment mu (Debye): 4.8932
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1497.6516
Zero-point vibrational energy (Hartree): 0.161014
Internal energy at 0 K (Hartree): -419.213178
Internal energy at 298.15 K (Hartree): -419.204105
Enthalpy at 298.15 K (Hartree): -419.203161
Free energy at 298.15 K (Hartree): -419.248449
Heat capacity at 298.15 K (cal/mol K): 32.892
Atomization energy at 0 K (kcal/mol): -1818.2167401351
Atomization energy at 298.15 K (kcal/mol): -1829.409618168
Atomization enthalpy at 298.15 K (kcal/mol): -1840.078526186
Atomization free energy at 298.15 K (kcal/mol): -1690.478498059