Molecule SMILES: COCC1OCC1C#N
Rotational constants A, B, C (GHz): 2.29683, 1.30742, 0.91541
Dipole moment mu (Debye): 2.2539
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1285.2242
Zero-point vibrational energy (Hartree): 0.146558
Internal energy at 0 K (Hartree): -439.061739
Internal energy at 298.15 K (Hartree): -439.052302
Enthalpy at 298.15 K (Hartree): -439.051358
Free energy at 298.15 K (Hartree): -439.097506
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1735.4583431791
Atomization energy at 298.15 K (kcal/mol): -1745.534255192
Atomization enthalpy at 298.15 K (kcal/mol): -1755.610167205
Atomization free energy at 298.15 K (kcal/mol): -1614.7689097