Molecule SMILES: O=C1OCC11OC1C#N
Rotational constants A, B, C (GHz): 2.98749, 1.36837, 1.0769
Dipole moment mu (Debye): 5.7078
Isotropic polarizability alpha (Bohr^3): 60.31
HOMO energy (Hartree): -0.2998
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1053.4116
Zero-point vibrational energy (Hartree): 0.076606
Internal energy at 0 K (Hartree): -472.614584
Internal energy at 298.15 K (Hartree): -472.607108
Enthalpy at 298.15 K (Hartree): -472.606163
Free energy at 298.15 K (Hartree): -472.647149
Heat capacity at 298.15 K (cal/mol K): 26.377
Atomization energy at 0 K (kcal/mol): -1319.2165632631
Atomization energy at 298.15 K (kcal/mol): -1325.1910764521
Atomization enthalpy at 298.15 K (kcal/mol): -1331.708384926
Atomization free energy at 298.15 K (kcal/mol): -1236.3747076101