Molecule SMILES: CC1=CC2CC1(C)C2=O
Rotational constants A, B, C (GHz): 2.21042, 1.70609, 1.44149
Dipole moment mu (Debye): 2.5638
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1039.274
Zero-point vibrational energy (Hartree): 0.158264
Internal energy at 0 K (Hartree): -385.895399
Internal energy at 298.15 K (Hartree): -385.886815
Enthalpy at 298.15 K (Hartree): -385.885871
Free energy at 298.15 K (Hartree): -385.928217
Heat capacity at 298.15 K (cal/mol K): 32.932
Atomization energy at 0 K (kcal/mol): -1916.3585202261
Atomization energy at 298.15 K (kcal/mol): -1927.8595051781
Atomization enthalpy at 298.15 K (kcal/mol): -1938.528413196
Atomization free energy at 298.15 K (kcal/mol): -1787.6972124111