Molecule SMILES: OCC(C#N)N1CCC1
Rotational constants A, B, C (GHz): 2.23433, 1.34723, 1.07271
Dipole moment mu (Debye): 4.2154
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1206.6556
Zero-point vibrational energy (Hartree): 0.159388
Internal energy at 0 K (Hartree): -419.183735
Internal energy at 298.15 K (Hartree): -419.17439
Enthalpy at 298.15 K (Hartree): -419.173446
Free energy at 298.15 K (Hartree): -419.218516
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -1799.740992648
Atomization energy at 298.15 K (kcal/mol): -1810.763188233
Atomization enthalpy at 298.15 K (kcal/mol): -1821.432096251
Atomization free energy at 298.15 K (kcal/mol): -1671.6952711621