Molecule SMILES: O=CC1(C#N)C2CC1O2
Rotational constants A, B, C (GHz): 2.19558, 1.9797, 1.1852
Dipole moment mu (Debye): 3.3417
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 988.6776
Zero-point vibrational energy (Hartree): 0.099304
Internal energy at 0 K (Hartree): -436.619129
Internal energy at 298.15 K (Hartree): -436.611469
Enthalpy at 298.15 K (Hartree): -436.610525
Free energy at 298.15 K (Hartree): -436.651653
Heat capacity at 298.15 K (cal/mol K): 28.053
Atomization energy at 0 K (kcal/mol): -1458.401824517
Atomization energy at 298.15 K (kcal/mol): -1466.0386090471
Atomization enthalpy at 298.15 K (kcal/mol): -1473.74253704
Atomization free energy at 298.15 K (kcal/mol): -1362.4193028951