Molecule SMILES: CC1=C(C#N)C2CC1O2
Rotational constants A, B, C (GHz): 2.66319, 1.51352, 1.12741
Dipole moment mu (Debye): 4.4747
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1083.6182
Zero-point vibrational energy (Hartree): 0.124914
Internal energy at 0 K (Hartree): -400.727566
Internal energy at 298.15 K (Hartree): -400.719903
Enthalpy at 298.15 K (Hartree): -400.718958
Free energy at 298.15 K (Hartree): -400.75987
Heat capacity at 298.15 K (cal/mol K): 28.869
Atomization energy at 0 K (kcal/mol): -1662.7802507991
Atomization energy at 298.15 K (kcal/mol): -1672.192885799
Atomization enthalpy at 298.15 K (kcal/mol): -1681.082178293
Atomization free energy at 298.15 K (kcal/mol): -1553.544739097