Molecule SMILES: CC1(CC1(CO)CO)C
Rotational constants A, B, C (GHz): 2.31694, 1.26464, 0.96011
Dipole moment mu (Debye): 3.1813
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1330.1956
Zero-point vibrational energy (Hartree): 0.203751
Internal energy at 0 K (Hartree): -425.407899
Internal energy at 298.15 K (Hartree): -425.397165
Enthalpy at 298.15 K (Hartree): -425.396221
Free energy at 298.15 K (Hartree): -425.443168
Heat capacity at 298.15 K (cal/mol K): 40.204
Atomization energy at 0 K (kcal/mol): -2100.5957901351
Atomization energy at 298.15 K (kcal/mol): -2114.3012142041
Atomization enthalpy at 298.15 K (kcal/mol): -2127.3421062421
Atomization free energy at 298.15 K (kcal/mol): -1946.4745596631