Molecule SMILES: CC1OCC11CN=CO1
Rotational constants A, B, C (GHz): 3.07677, 1.36803, 1.2022
Dipole moment mu (Debye): 0.3432
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1083.5791
Zero-point vibrational energy (Hartree): 0.148075
Internal energy at 0 K (Hartree): -439.082801
Internal energy at 298.15 K (Hartree): -439.074761
Enthalpy at 298.15 K (Hartree): -439.073817
Free energy at 298.15 K (Hartree): -439.115978
Heat capacity at 298.15 K (cal/mol K): 29.942
Atomization energy at 0 K (kcal/mol): -1748.6749377371
Atomization energy at 298.15 K (kcal/mol): -1759.6274798231
Atomization enthalpy at 298.15 K (kcal/mol): -1769.703391836
Atomization free energy at 298.15 K (kcal/mol): -1626.360255948