Molecule SMILES: CC12C(O)C(C1O)C2=O
Rotational constants A, B, C (GHz): 2.35087, 1.47858, 1.40418
Dipole moment mu (Debye): 3.1089
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1027.1925
Zero-point vibrational energy (Hartree): 0.134457
Internal energy at 0 K (Hartree): -458.923034
Internal energy at 298.15 K (Hartree): -458.914481
Enthalpy at 298.15 K (Hartree): -458.913537
Free energy at 298.15 K (Hartree): -458.955766
Heat capacity at 298.15 K (cal/mol K): 32.716
Atomization energy at 0 K (kcal/mol): -1660.6906458291
Atomization energy at 298.15 K (kcal/mol): -1670.4327230541
Atomization enthalpy at 298.15 K (kcal/mol): -1679.9156390621
Atomization free energy at 298.15 K (kcal/mol): -1544.834286668