Molecule SMILES: O=C1OCC2CC=CN12
Rotational constants A, B, C (GHz): 3.05486, 1.74154, 1.18445
Dipole moment mu (Debye): 4.8364
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 995.2094
Zero-point vibrational energy (Hartree): 0.12738
Internal energy at 0 K (Hartree): -437.94057
Internal energy at 298.15 K (Hartree): -437.933624
Enthalpy at 298.15 K (Hartree): -437.93268
Free energy at 298.15 K (Hartree): -437.972358
Heat capacity at 298.15 K (cal/mol K): 26.436
Atomization energy at 0 K (kcal/mol): -1659.7663250721
Atomization energy at 298.15 K (kcal/mol): -1669.628256516
Atomization enthalpy at 298.15 K (kcal/mol): -1678.518176519
Atomization free energy at 298.15 K (kcal/mol): -1549.950995054