Molecule SMILES: CC(O)C1(CCO1)C#N
Rotational constants A, B, C (GHz): 1.93964, 1.79146, 1.15618
Dipole moment mu (Debye): 3.0805
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1107.4993
Zero-point vibrational energy (Hartree): 0.14641
Internal energy at 0 K (Hartree): -439.079766
Internal energy at 298.15 K (Hartree): -439.070571
Enthalpy at 298.15 K (Hartree): -439.069626
Free energy at 298.15 K (Hartree): -439.11377
Heat capacity at 298.15 K (cal/mol K): 33.734
Atomization energy at 0 K (kcal/mol): -1746.7704479221
Atomization energy at 298.15 K (kcal/mol): -1756.998217113
Atomization enthalpy at 298.15 K (kcal/mol): -1767.0735016171
Atomization free energy at 298.15 K (kcal/mol): -1624.974716076