Molecule SMILES: CC1=C(C#N)C(O)CC1
Rotational constants A, B, C (GHz): 2.01333, 1.64518, 1.00244
Dipole moment mu (Debye): 3.7052
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1196.2623
Zero-point vibrational energy (Hartree): 0.147499
Internal energy at 0 K (Hartree): -401.991223
Internal energy at 298.15 K (Hartree): -401.982091
Enthalpy at 298.15 K (Hartree): -401.981147
Free energy at 298.15 K (Hartree): -402.025302
Heat capacity at 298.15 K (cal/mol K): 33.196
Atomization energy at 0 K (kcal/mol): -1827.884771298
Atomization energy at 298.15 K (kcal/mol): -1838.1527010651
Atomization enthalpy at 298.15 K (kcal/mol): -1848.228613078
Atomization free energy at 298.15 K (kcal/mol): -1706.392126299