Molecule SMILES: O=C1OCCCC1C#N
Rotational constants A, B, C (GHz): 2.11385, 1.72662, 1.18886
Dipole moment mu (Debye): 5.7489
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1057.1041
Zero-point vibrational energy (Hartree): 0.125917
Internal energy at 0 K (Hartree): -437.938669
Internal energy at 298.15 K (Hartree): -437.930716
Enthalpy at 298.15 K (Hartree): -437.929772
Free energy at 298.15 K (Hartree): -437.971798
Heat capacity at 298.15 K (cal/mol K): 28.961
Atomization energy at 0 K (kcal/mol): -1658.5734304631
Atomization energy at 298.15 K (kcal/mol): -1667.8034603441
Atomization enthalpy at 298.15 K (kcal/mol): -1676.693380347
Atomization free energy at 298.15 K (kcal/mol): -1549.599590014