Molecule SMILES: CC1OC(=O)C1(O)CO
Rotational constants A, B, C (GHz): 2.3225, 1.49657, 1.14959
Dipole moment mu (Debye): 2.9452
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1107.8664
Zero-point vibrational energy (Hartree): 0.134252
Internal energy at 0 K (Hartree): -496.122909
Internal energy at 298.15 K (Hartree): -496.113779
Enthalpy at 298.15 K (Hartree): -496.112835
Free energy at 298.15 K (Hartree): -496.156813
Heat capacity at 298.15 K (cal/mol K): 33.288
Atomization energy at 0 K (kcal/mol): -1649.4381544411
Atomization energy at 298.15 K (kcal/mol): -1658.817531464
Atomization enthalpy at 298.15 K (kcal/mol): -1668.300447472
Atomization free energy at 298.15 K (kcal/mol): -1534.061212156