Molecule SMILES: CC1(C=O)C(O)C1O
Rotational constants A, B, C (GHz): 3.38729, 1.44728, 1.38438
Dipole moment mu (Debye): 4.2644
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 955.6644
Zero-point vibrational energy (Hartree): 0.127667
Internal energy at 0 K (Hartree): -420.861148
Internal energy at 298.15 K (Hartree): -420.852432
Enthalpy at 298.15 K (Hartree): -420.851488
Free energy at 298.15 K (Hartree): -420.894248
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1525.7046748031
Atomization energy at 298.15 K (kcal/mol): -1534.455287808
Atomization enthalpy at 298.15 K (kcal/mol): -1543.34583532
Atomization free energy at 298.15 K (kcal/mol): -1419.206357359