Molecule SMILES: OC1C2OC3C2C13C#N
Rotational constants A, B, C (GHz): 2.98452, 1.58722, 1.25403
Dipole moment mu (Debye): 4.179
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 965.0971
Zero-point vibrational energy (Hartree): 0.101501
Internal energy at 0 K (Hartree): -436.627901
Internal energy at 298.15 K (Hartree): -436.620985
Enthalpy at 298.15 K (Hartree): -436.620041
Free energy at 298.15 K (Hartree): -436.65928
Heat capacity at 298.15 K (cal/mol K): 26.924
Atomization energy at 0 K (kcal/mol): -1463.9063334651
Atomization energy at 298.15 K (kcal/mol): -1472.009984691
Atomization enthalpy at 298.15 K (kcal/mol): -1479.713912684
Atomization free energy at 298.15 K (kcal/mol): -1367.205314038