Molecule SMILES: CC1C2OC1(C#N)C2O
Rotational constants A, B, C (GHz): 2.00135, 1.6949, 1.22519
Dipole moment mu (Debye): 3.5758
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1068.3317
Zero-point vibrational energy (Hartree): 0.122854
Internal energy at 0 K (Hartree): -437.824359
Internal energy at 298.15 K (Hartree): -437.816037
Enthalpy at 298.15 K (Hartree): -437.815093
Free energy at 298.15 K (Hartree): -437.857074
Heat capacity at 298.15 K (cal/mol K): 31.321
Atomization energy at 0 K (kcal/mol): -1586.8428766731
Atomization energy at 298.15 K (kcal/mol): -1595.841355733
Atomization enthalpy at 298.15 K (kcal/mol): -1604.731275736
Atomization free energy at 298.15 K (kcal/mol): -1477.609247498