Molecule SMILES: CC1C(O)CC1(O)CO
Rotational constants A, B, C (GHz): 2.64516, 1.21446, 1.07423
Dipole moment mu (Debye): 3.7583
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1228.1734
Zero-point vibrational energy (Hartree): 0.180798
Internal energy at 0 K (Hartree): -461.347901
Internal energy at 298.15 K (Hartree): -461.337998
Enthalpy at 298.15 K (Hartree): -461.337054
Free energy at 298.15 K (Hartree): -461.382114
Heat capacity at 298.15 K (cal/mol K): 37.719
Atomization energy at 0 K (kcal/mol): -1926.6132723041
Atomization energy at 298.15 K (kcal/mol): -1939.0624233551
Atomization enthalpy at 298.15 K (kcal/mol): -1950.917323383
Atomization free energy at 298.15 K (kcal/mol): -1784.9443304281