Molecule SMILES: OCC12CC1OC2C#N
Rotational constants A, B, C (GHz): 2.09274, 1.60832, 1.10676
Dipole moment mu (Debye): 4.5129
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1103.5665
Zero-point vibrational energy (Hartree): 0.123396
Internal energy at 0 K (Hartree): -437.838377
Internal energy at 298.15 K (Hartree): -437.829957
Enthalpy at 298.15 K (Hartree): -437.829013
Free energy at 298.15 K (Hartree): -437.872
Heat capacity at 298.15 K (cal/mol K): 30.685
Atomization energy at 0 K (kcal/mol): -1595.6392978351
Atomization energy at 298.15 K (kcal/mol): -1604.5762810131
Atomization enthalpy at 298.15 K (kcal/mol): -1613.466201016
Atomization free energy at 298.15 K (kcal/mol): -1486.975446832