Molecule SMILES: COC(=O)C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.22897, 1.30443, 1.21239
Dipole moment mu (Debye): 2.1653
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1155.9436
Zero-point vibrational energy (Hartree): 0.131119
Internal energy at 0 K (Hartree): -496.135044
Internal energy at 298.15 K (Hartree): -496.124535
Enthalpy at 298.15 K (Hartree): -496.123591
Free energy at 298.15 K (Hartree): -496.171359
Heat capacity at 298.15 K (cal/mol K): 35.715
Atomization energy at 0 K (kcal/mol): -1657.0529761561
Atomization energy at 298.15 K (kcal/mol): -1665.567018268
Atomization enthalpy at 298.15 K (kcal/mol): -1675.049934276
Atomization free energy at 298.15 K (kcal/mol): -1543.18895807