Molecule SMILES: OC1(C#N)C2C3OC2C13
Rotational constants A, B, C (GHz): 3.63247, 1.45293, 1.19193
Dipole moment mu (Debye): 2.3218
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 982.2406
Zero-point vibrational energy (Hartree): 0.09985
Internal energy at 0 K (Hartree): -436.588818
Internal energy at 298.15 K (Hartree): -436.581691
Enthalpy at 298.15 K (Hartree): -436.580747
Free energy at 298.15 K (Hartree): -436.620337
Heat capacity at 298.15 K (cal/mol K): 27.597
Atomization energy at 0 K (kcal/mol): -1439.381399218
Atomization energy at 298.15 K (kcal/mol): -1447.352646045
Atomization enthalpy at 298.15 K (kcal/mol): -1455.056574038
Atomization free energy at 298.15 K (kcal/mol): -1342.768231051