Molecule SMILES: CC1(O)C(C=O)C1(C)O
Rotational constants A, B, C (GHz): 1.95998, 1.3046, 1.13235
Dipole moment mu (Debye): 2.3115
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1213.7602
Zero-point vibrational energy (Hartree): 0.154267
Internal energy at 0 K (Hartree): -460.152399
Internal energy at 298.15 K (Hartree): -460.142052
Enthalpy at 298.15 K (Hartree): -460.141108
Free energy at 298.15 K (Hartree): -460.186959
Heat capacity at 298.15 K (cal/mol K): 38.28
Atomization energy at 0 K (kcal/mol): -1804.2766277001
Atomization energy at 298.15 K (kcal/mol): -1814.6700592671
Atomization enthalpy at 298.15 K (kcal/mol): -1825.338967285
Atomization free energy at 298.15 K (kcal/mol): -1676.1963932191