Molecule SMILES: CC1(C)C(O)C1(O)C=O
Rotational constants A, B, C (GHz): 2.0282, 1.51212, 1.2333
Dipole moment mu (Debye): 2.5574
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1128.3666
Zero-point vibrational energy (Hartree): 0.154998
Internal energy at 0 K (Hartree): -460.156729
Internal energy at 298.15 K (Hartree): -460.14653
Enthalpy at 298.15 K (Hartree): -460.145585
Free energy at 298.15 K (Hartree): -460.191082
Heat capacity at 298.15 K (cal/mol K): 37.661
Atomization energy at 0 K (kcal/mol): -1806.9937416701
Atomization energy at 298.15 K (kcal/mol): -1817.480044569
Atomization enthalpy at 298.15 K (kcal/mol): -1828.148325078
Atomization free energy at 298.15 K (kcal/mol): -1678.783612826