Molecule SMILES: CC1C(O)C1(O)C(C)=O
Rotational constants A, B, C (GHz): 2.52473, 1.1922, 1.13624
Dipole moment mu (Debye): 2.723
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1214.4597
Zero-point vibrational energy (Hartree): 0.155284
Internal energy at 0 K (Hartree): -460.168958
Internal energy at 298.15 K (Hartree): -460.158671
Enthalpy at 298.15 K (Hartree): -460.157727
Free energy at 298.15 K (Hartree): -460.204034
Heat capacity at 298.15 K (cal/mol K): 37.3
Atomization energy at 0 K (kcal/mol): -1814.6675492311
Atomization energy at 298.15 K (kcal/mol): -1825.0986313381
Atomization enthalpy at 298.15 K (kcal/mol): -1835.7675393561
Atomization free energy at 298.15 K (kcal/mol): -1686.9111093941