Molecule SMILES: OCC1NCC1(O)C#N
Rotational constants A, B, C (GHz): 2.90759, 1.08922, 1.03157
Dipole moment mu (Debye): 2.6531
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1214.6726
Zero-point vibrational energy (Hartree): 0.135509
Internal energy at 0 K (Hartree): -455.115503
Internal energy at 298.15 K (Hartree): -455.106293
Enthalpy at 298.15 K (Hartree): -455.105348
Free energy at 298.15 K (Hartree): -455.150093
Heat capacity at 298.15 K (cal/mol K): 33.287
Atomization energy at 0 K (kcal/mol): -1620.591565711
Atomization energy at 298.15 K (kcal/mol): -1629.9207420141
Atomization enthalpy at 298.15 K (kcal/mol): -1639.403030513
Atomization free energy at 298.15 K (kcal/mol): -1505.540928106