Molecule SMILES: CC1C(C)(O)C1(O)CO
Rotational constants A, B, C (GHz): 2.07797, 1.36166, 1.13998
Dipole moment mu (Debye): 1.9001
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1218.6491
Zero-point vibrational energy (Hartree): 0.178511
Internal energy at 0 K (Hartree): -461.34185
Internal energy at 298.15 K (Hartree): -461.330852
Enthalpy at 298.15 K (Hartree): -461.329908
Free energy at 298.15 K (Hartree): -461.37729
Heat capacity at 298.15 K (cal/mol K): 40.334
Atomization energy at 0 K (kcal/mol): -1922.8162153451
Atomization energy at 298.15 K (kcal/mol): -1934.578244041
Atomization enthalpy at 298.15 K (kcal/mol): -1946.433144069
Atomization free energy at 298.15 K (kcal/mol): -1781.917227012