Molecule SMILES: CC12CCC1(O2)C=O
Rotational constants A, B, C (GHz): 3.28386, 1.80108, 1.45412
Dipole moment mu (Debye): 2.9483
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 903.1545
Zero-point vibrational energy (Hartree): 0.128384
Internal energy at 0 K (Hartree): -383.722902
Internal energy at 298.15 K (Hartree): -383.715142
Enthalpy at 298.15 K (Hartree): -383.714197
Free energy at 298.15 K (Hartree): -383.754882
Heat capacity at 298.15 K (cal/mol K): 28.602
Atomization energy at 0 K (kcal/mol): -1575.629918352
Atomization energy at 298.15 K (kcal/mol): -1584.9810574701
Atomization enthalpy at 298.15 K (kcal/mol): -1593.870977473
Atomization free energy at 298.15 K (kcal/mol): -1468.6848145001