Molecule SMILES: OC1C(O)C1C#N
Rotational constants A, B, C (GHz): 3.93168, 2.37089, 2.08709
Dipole moment mu (Debye): 3.9556
Isotropic polarizability alpha (Bohr^3): 51.05
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 654.7
Zero-point vibrational energy (Hartree): 0.089338
Internal energy at 0 K (Hartree): -360.498298
Internal energy at 298.15 K (Hartree): -360.491421
Enthalpy at 298.15 K (Hartree): -360.490477
Free energy at 298.15 K (Hartree): -360.529072
Heat capacity at 298.15 K (cal/mol K): 24.63
Atomization energy at 0 K (kcal/mol): -1190.275386434
Atomization energy at 298.15 K (kcal/mol): -1196.625150005
Atomization enthalpy at 298.15 K (kcal/mol): -1203.144341006
Atomization free energy at 298.15 K (kcal/mol): -1111.448960872