Molecule SMILES: CC1(O)CC1(C=O)C=O
Rotational constants A, B, C (GHz): 1.96581, 1.35861, 0.84333
Dipole moment mu (Debye): 1.9128
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1327.1622
Zero-point vibrational energy (Hartree): 0.133416
Internal energy at 0 K (Hartree): -459.012549
Internal energy at 298.15 K (Hartree): -459.003175
Enthalpy at 298.15 K (Hartree): -459.002231
Free energy at 298.15 K (Hartree): -459.048232
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -1716.8621139641
Atomization energy at 298.15 K (kcal/mol): -1726.0890063001
Atomization enthalpy at 298.15 K (kcal/mol): -1735.571922308
Atomization free energy at 298.15 K (kcal/mol): -1602.8575338621