Molecule SMILES: CC(=O)C(O)C1CO1
Rotational constants A, B, C (GHz): 3.31758, 1.63875, 1.32343
Dipole moment mu (Debye): 3.0999
Isotropic polarizability alpha (Bohr^3): 61.11
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 954.1431
Zero-point vibrational energy (Hartree): 0.127853
Internal energy at 0 K (Hartree): -420.868579
Internal energy at 298.15 K (Hartree): -420.860135
Enthalpy at 298.15 K (Hartree): -420.859191
Free energy at 298.15 K (Hartree): -420.902184
Heat capacity at 298.15 K (cal/mol K): 29.866
Atomization energy at 0 K (kcal/mol): -1530.3676941821
Atomization energy at 298.15 K (kcal/mol): -1539.288989635
Atomization enthalpy at 298.15 K (kcal/mol): -1548.179537147
Atomization free energy at 298.15 K (kcal/mol): -1424.186268783