Molecule SMILES: OCCC1(CC1O)C#N
Rotational constants A, B, C (GHz): 1.919, 1.19716, 0.85102
Dipole moment mu (Debye): 3.6765
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1372.0336
Zero-point vibrational energy (Hartree): 0.14584
Internal energy at 0 K (Hartree): -439.07309
Internal energy at 298.15 K (Hartree): -439.063216
Enthalpy at 298.15 K (Hartree): -439.062272
Free energy at 298.15 K (Hartree): -439.108257
Heat capacity at 298.15 K (cal/mol K): 35.316
Atomization energy at 0 K (kcal/mol): -1742.5811978381
Atomization energy at 298.15 K (kcal/mol): -1752.382888418
Atomization enthalpy at 298.15 K (kcal/mol): -1762.458800431
Atomization free energy at 298.15 K (kcal/mol): -1621.5152589591