Molecule SMILES: O=C(C#N)C1CCOC1
Rotational constants A, B, C (GHz): 3.42439, 1.08612, 0.89953
Dipole moment mu (Debye): 2.9372
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0921
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1249.6833
Zero-point vibrational energy (Hartree): 0.124756
Internal energy at 0 K (Hartree): -437.904849
Internal energy at 298.15 K (Hartree): -437.896379
Enthalpy at 298.15 K (Hartree): -437.895435
Free energy at 298.15 K (Hartree): -437.940091
Heat capacity at 298.15 K (cal/mol K): 29.368
Atomization energy at 0 K (kcal/mol): -1637.3510760831
Atomization energy at 298.15 K (kcal/mol): -1646.256683811
Atomization enthalpy at 298.15 K (kcal/mol): -1655.146603814
Atomization free energy at 298.15 K (kcal/mol): -1529.703162151