Molecule SMILES: CCC(=O)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.61518, 1.04781, 0.94498
Dipole moment mu (Debye): 2.6151
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1345.0701
Zero-point vibrational energy (Hartree): 0.18206
Internal energy at 0 K (Hartree): -387.065551
Internal energy at 298.15 K (Hartree): -387.056515
Enthalpy at 298.15 K (Hartree): -387.055571
Free energy at 298.15 K (Hartree): -387.101177
Heat capacity at 298.15 K (cal/mol K): 33.487
Atomization energy at 0 K (kcal/mol): -2022.7878116801
Atomization energy at 298.15 K (kcal/mol): -2035.782268052
Atomization enthalpy at 298.15 K (kcal/mol): -2047.63716808
Atomization free energy at 298.15 K (kcal/mol): -1882.517587365