Molecule SMILES: OC1CC(O)(CC#N)C1
Rotational constants A, B, C (GHz): 2.73478, 1.19117, 1.00093
Dipole moment mu (Debye): 4.325
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1212.5225
Zero-point vibrational energy (Hartree): 0.146257
Internal energy at 0 K (Hartree): -439.087479
Internal energy at 298.15 K (Hartree): -439.078429
Enthalpy at 298.15 K (Hartree): -439.077484
Free energy at 298.15 K (Hartree): -439.121226
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -1751.610424839
Atomization energy at 298.15 K (kcal/mol): -1761.929182835
Atomization enthalpy at 298.15 K (kcal/mol): -1772.004467339
Atomization free energy at 298.15 K (kcal/mol): -1629.65342318