Molecule SMILES: CC(O)C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.56019, 1.8085, 1.46728
Dipole moment mu (Debye): 2.6798
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 948.0715
Zero-point vibrational energy (Hartree): 0.149291
Internal energy at 0 K (Hartree): -422.087375
Internal energy at 298.15 K (Hartree): -422.077542
Enthalpy at 298.15 K (Hartree): -422.076598
Free energy at 298.15 K (Hartree): -422.122064
Heat capacity at 298.15 K (cal/mol K): 35.218
Atomization energy at 0 K (kcal/mol): -1667.3215334321
Atomization energy at 298.15 K (kcal/mol): -1677.148324372
Atomization enthalpy at 298.15 K (kcal/mol): -1687.224863894
Atomization free energy at 298.15 K (kcal/mol): -1548.4493660171