Molecule SMILES: OC1CC(C#N)C1C=O
Rotational constants A, B, C (GHz): 2.0175, 1.47116, 1.1593
Dipole moment mu (Debye): 4.1496
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1111.7817
Zero-point vibrational energy (Hartree): 0.123075
Internal energy at 0 K (Hartree): -437.884881
Internal energy at 298.15 K (Hartree): -437.876113
Enthalpy at 298.15 K (Hartree): -437.875169
Free energy at 298.15 K (Hartree): -437.919075
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1624.8209763711
Atomization energy at 298.15 K (kcal/mol): -1633.539586417
Atomization enthalpy at 298.15 K (kcal/mol): -1642.42950642
Atomization free energy at 298.15 K (kcal/mol): -1516.5154330071