Molecule SMILES: O=C1C2CC(O2)C1C#N
Rotational constants A, B, C (GHz): 2.74069, 1.65929, 1.26132
Dipole moment mu (Debye): 5.79
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 969.5757
Zero-point vibrational energy (Hartree): 0.101744
Internal energy at 0 K (Hartree): -436.680239
Internal energy at 298.15 K (Hartree): -436.673231
Enthalpy at 298.15 K (Hartree): -436.672286
Free energy at 298.15 K (Hartree): -436.712008
Heat capacity at 298.15 K (cal/mol K): 26.411
Atomization energy at 0 K (kcal/mol): -1496.748899507
Atomization energy at 298.15 K (kcal/mol): -1504.794819905
Atomization enthalpy at 298.15 K (kcal/mol): -1512.498120389
Atomization free energy at 298.15 K (kcal/mol): -1400.29260859