Molecule SMILES: CC1OC(=O)C1(O)C=O
Rotational constants A, B, C (GHz): 1.8824, 1.65326, 1.37295
Dipole moment mu (Debye): 3.0142
Isotropic polarizability alpha (Bohr^3): 62.21
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1033.5182
Zero-point vibrational energy (Hartree): 0.109057
Internal energy at 0 K (Hartree): -494.927718
Internal energy at 298.15 K (Hartree): -494.918492
Enthalpy at 298.15 K (Hartree): -494.917547
Free energy at 298.15 K (Hartree): -494.962054
Heat capacity at 298.15 K (cal/mol K): 31.922
Atomization energy at 0 K (kcal/mol): -1527.2966651361
Atomization energy at 298.15 K (kcal/mol): -1534.838695807
Atomization enthalpy at 298.15 K (kcal/mol): -1543.134992296
Atomization free energy at 298.15 K (kcal/mol): -1425.561768511