Molecule SMILES: O=C1CCOCC1C#N
Rotational constants A, B, C (GHz): 2.0282, 1.71637, 1.24523
Dipole moment mu (Debye): 3.6692
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1044.2774
Zero-point vibrational energy (Hartree): 0.12531
Internal energy at 0 K (Hartree): -437.917752
Internal energy at 298.15 K (Hartree): -437.90982
Enthalpy at 298.15 K (Hartree): -437.908876
Free energy at 298.15 K (Hartree): -437.950659
Heat capacity at 298.15 K (cal/mol K): 29.141
Atomization energy at 0 K (kcal/mol): -1645.4478247101
Atomization energy at 298.15 K (kcal/mol): -1654.6910322801
Atomization enthalpy at 298.15 K (kcal/mol): -1663.580952283
Atomization free energy at 298.15 K (kcal/mol): -1536.334677263