Molecule SMILES: CC1(CC#N)CC(=O)O1
Rotational constants A, B, C (GHz): 3.41023, 1.04739, 0.96292
Dipole moment mu (Debye): 5.1757
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1231.1306
Zero-point vibrational energy (Hartree): 0.12293
Internal energy at 0 K (Hartree): -437.935444
Internal energy at 298.15 K (Hartree): -437.926855
Enthalpy at 298.15 K (Hartree): -437.925911
Free energy at 298.15 K (Hartree): -437.969132
Heat capacity at 298.15 K (cal/mol K): 31.322
Atomization energy at 0 K (kcal/mol): -1656.5497139381
Atomization energy at 298.15 K (kcal/mol): -1665.3806480951
Atomization enthalpy at 298.15 K (kcal/mol): -1674.270568098
Atomization free energy at 298.15 K (kcal/mol): -1547.9266510201