Molecule SMILES: OC12CC3OC1(C#N)C23
Rotational constants A, B, C (GHz): 2.85276, 1.73818, 1.25975
Dipole moment mu (Debye): 4.2824
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 952.8306
Zero-point vibrational energy (Hartree): 0.100339
Internal energy at 0 K (Hartree): -436.617769
Internal energy at 298.15 K (Hartree): -436.610547
Enthalpy at 298.15 K (Hartree): -436.609603
Free energy at 298.15 K (Hartree): -436.649328
Heat capacity at 298.15 K (cal/mol K): 27.964
Atomization energy at 0 K (kcal/mol): -1457.5484122771
Atomization energy at 298.15 K (kcal/mol): -1465.460045749
Atomization enthalpy at 298.15 K (kcal/mol): -1473.163973742
Atomization free energy at 298.15 K (kcal/mol): -1360.96034447