Molecule SMILES: CC1(O)C(CO)C1(C)O
Rotational constants A, B, C (GHz): 2.01406, 1.28383, 1.10221
Dipole moment mu (Debye): 1.7606
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1252.4959
Zero-point vibrational energy (Hartree): 0.177938
Internal energy at 0 K (Hartree): -461.33288
Internal energy at 298.15 K (Hartree): -461.321763
Enthalpy at 298.15 K (Hartree): -461.320819
Free energy at 298.15 K (Hartree): -461.368324
Heat capacity at 298.15 K (cal/mol K): 40.906
Atomization energy at 0 K (kcal/mol): -1917.1874596151
Atomization energy at 298.15 K (kcal/mol): -1928.87481474
Atomization enthalpy at 298.15 K (kcal/mol): -1940.729714768
Atomization free energy at 298.15 K (kcal/mol): -1776.290981318