Molecule SMILES: OC1C2OC(CC#N)C12
Rotational constants A, B, C (GHz): 3.31016, 1.10157, 1.025
Dipole moment mu (Debye): 3.7917
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1179.5026
Zero-point vibrational energy (Hartree): 0.123911
Internal energy at 0 K (Hartree): -437.844704
Internal energy at 298.15 K (Hartree): -437.8366
Enthalpy at 298.15 K (Hartree): -437.835656
Free energy at 298.15 K (Hartree): -437.877925
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1599.6095472781
Atomization energy at 298.15 K (kcal/mol): -1608.7448233
Atomization enthalpy at 298.15 K (kcal/mol): -1617.634743303
Atomization free energy at 298.15 K (kcal/mol): -1490.693437657