Molecule SMILES: CC1(C)C2CC(O2)C1=O
Rotational constants A, B, C (GHz): 2.2602, 1.7898, 1.55317
Dipole moment mu (Debye): 2.7411
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 985.9269
Zero-point vibrational energy (Hartree): 0.158719
Internal energy at 0 K (Hartree): -423.023875
Internal energy at 298.15 K (Hartree): -423.015588
Enthalpy at 298.15 K (Hartree): -423.014644
Free energy at 298.15 K (Hartree): -423.05623
Heat capacity at 298.15 K (cal/mol K): 32.268
Atomization energy at 0 K (kcal/mol): -1860.302513747
Atomization energy at 298.15 K (kcal/mol): -1871.9892413631
Atomization enthalpy at 298.15 K (kcal/mol): -1882.658149381
Atomization free energy at 298.15 K (kcal/mol): -1731.0946455931