Molecule SMILES: CC1(C)C(O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.18046, 1.50609, 1.28015
Dipole moment mu (Debye): 1.7189
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1103.4226
Zero-point vibrational energy (Hartree): 0.156307
Internal energy at 0 K (Hartree): -460.168082
Internal energy at 298.15 K (Hartree): -460.158252
Enthalpy at 298.15 K (Hartree): -460.157308
Free energy at 298.15 K (Hartree): -460.202217
Heat capacity at 298.15 K (cal/mol K): 36.371
Atomization energy at 0 K (kcal/mol): -1814.1178513471
Atomization energy at 298.15 K (kcal/mol): -1824.835705067
Atomization enthalpy at 298.15 K (kcal/mol): -1835.5046130851
Atomization free energy at 298.15 K (kcal/mol): -1685.770925541