Molecule SMILES: CC1C2CC(=O)C(=O)C12
Rotational constants A, B, C (GHz): 2.34987, 1.59771, 1.34961
Dipole moment mu (Debye): 4.9793
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1484
Electronic spatial extent r2 (Bohr^2): 1027.3321
Zero-point vibrational energy (Hartree): 0.135663
Internal energy at 0 K (Hartree): -421.854923
Internal energy at 298.15 K (Hartree): -421.846851
Enthalpy at 298.15 K (Hartree): -421.845907
Free energy at 298.15 K (Hartree): -421.887703
Heat capacity at 298.15 K (cal/mol K): 30.468
Atomization energy at 0 K (kcal/mol): -1754.6262330931
Atomization energy at 298.15 K (kcal/mol): -1764.6707696561
Atomization enthalpy at 298.15 K (kcal/mol): -1774.1536856641
Atomization free energy at 298.15 K (kcal/mol): -1639.056018036