Molecule SMILES: CN1CCC(O)(C1)C#N
Rotational constants A, B, C (GHz): 2.46678, 1.38509, 1.13879
Dipole moment mu (Debye): 2.7695
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1146.0408
Zero-point vibrational energy (Hartree): 0.159411
Internal energy at 0 K (Hartree): -419.210086
Internal energy at 298.15 K (Hartree): -419.201004
Enthalpy at 298.15 K (Hartree): -419.20006
Free energy at 298.15 K (Hartree): -419.244324
Heat capacity at 298.15 K (cal/mol K): 33.913
Atomization energy at 0 K (kcal/mol): -1816.276482307
Atomization energy at 298.15 K (kcal/mol): -1827.4637127591
Atomization enthalpy at 298.15 K (kcal/mol): -1838.132620777
Atomization free energy at 298.15 K (kcal/mol): -1687.890023434