Molecule SMILES: OCC12COC1C2C#N
Rotational constants A, B, C (GHz): 2.37186, 1.38388, 1.08748
Dipole moment mu (Debye): 4.2645
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1129.9659
Zero-point vibrational energy (Hartree): 0.123781
Internal energy at 0 K (Hartree): -437.84119
Internal energy at 298.15 K (Hartree): -437.832786
Enthalpy at 298.15 K (Hartree): -437.831841
Free energy at 298.15 K (Hartree): -437.874724
Heat capacity at 298.15 K (cal/mol K): 30.507
Atomization energy at 0 K (kcal/mol): -1597.4044806521
Atomization energy at 298.15 K (kcal/mol): -1606.351503974
Atomization enthalpy at 298.15 K (kcal/mol): -1615.240796468
Atomization free energy at 298.15 K (kcal/mol): -1488.6847813481