Molecule SMILES: C(CC(=O)CC#N)CO
Rotational constants A, B, C (GHz): 7.41604, 0.5324, 0.50287
Dipole moment mu (Debye): 6.8334
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 2071.4005
Zero-point vibrational energy (Hartree): 0.144436
Internal energy at 0 K (Hartree): -439.110136
Internal energy at 298.15 K (Hartree): -439.099551
Enthalpy at 298.15 K (Hartree): -439.098607
Free energy at 298.15 K (Hartree): -439.14875
Heat capacity at 298.15 K (cal/mol K): 35.269
Atomization energy at 0 K (kcal/mol): -1765.8278962521
Atomization energy at 298.15 K (kcal/mol): -1775.183427933
Atomization enthalpy at 298.15 K (kcal/mol): -1785.259339946
Atomization free energy at 298.15 K (kcal/mol): -1646.924980896