Molecule SMILES: CC1C2OCOC12C#N
Rotational constants A, B, C (GHz): 2.5485, 1.55929, 1.23884
Dipole moment mu (Debye): 3.4243
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1038.8384
Zero-point vibrational energy (Hartree): 0.124101
Internal energy at 0 K (Hartree): -437.871714
Internal energy at 298.15 K (Hartree): -437.863606
Enthalpy at 298.15 K (Hartree): -437.862662
Free energy at 298.15 K (Hartree): -437.904575
Heat capacity at 298.15 K (cal/mol K): 29.616
Atomization energy at 0 K (kcal/mol): -1616.5585653681
Atomization energy at 298.15 K (kcal/mol): -1625.691331354
Atomization enthalpy at 298.15 K (kcal/mol): -1634.581251357
Atomization free energy at 298.15 K (kcal/mol): -1507.416552507