Molecule SMILES: CC1(C2CO2)C(O)C1O
Rotational constants A, B, C (GHz): 2.69423, 1.16357, 1.15008
Dipole moment mu (Debye): 1.2059
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1186.6715
Zero-point vibrational energy (Hartree): 0.156617
Internal energy at 0 K (Hartree): -460.110494
Internal energy at 298.15 K (Hartree): -460.100834
Enthalpy at 298.15 K (Hartree): -460.09989
Free energy at 298.15 K (Hartree): -460.145092
Heat capacity at 298.15 K (cal/mol K): 35.419
Atomization energy at 0 K (kcal/mol): -1777.9808630551
Atomization energy at 298.15 K (kcal/mol): -1788.8053933051
Atomization enthalpy at 298.15 K (kcal/mol): -1799.4743013231
Atomization free energy at 298.15 K (kcal/mol): -1649.924473916