Molecule SMILES: OC12CC(C1)C=CC2=O
Rotational constants A, B, C (GHz): 2.51955, 2.04521, 1.36871
Dipole moment mu (Debye): 3.4352
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 940.0336
Zero-point vibrational energy (Hartree): 0.13792
Internal energy at 0 K (Hartree): -421.850509
Internal energy at 298.15 K (Hartree): -421.843588
Enthalpy at 298.15 K (Hartree): -421.842644
Free energy at 298.15 K (Hartree): -421.881395
Heat capacity at 298.15 K (cal/mol K): 28.78
Atomization energy at 0 K (kcal/mol): -1751.8564083671
Atomization energy at 298.15 K (kcal/mol): -1762.6232077891
Atomization enthalpy at 298.15 K (kcal/mol): -1772.106123797
Atomization free energy at 298.15 K (kcal/mol): -1635.0976912641