Molecule SMILES: O=CCC1OCC1C#N
Rotational constants A, B, C (GHz): 2.75292, 1.04769, 0.81773
Dipole moment mu (Debye): 3.6437
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1344.0182
Zero-point vibrational energy (Hartree): 0.122799
Internal energy at 0 K (Hartree): -437.881822
Internal energy at 298.15 K (Hartree): -437.872857
Enthalpy at 298.15 K (Hartree): -437.871913
Free energy at 298.15 K (Hartree): -437.917636
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1622.9014263401
Atomization energy at 298.15 K (kcal/mol): -1631.4964171131
Atomization enthalpy at 298.15 K (kcal/mol): -1640.386337116
Atomization free energy at 298.15 K (kcal/mol): -1515.6124475561