Molecule SMILES: CC1(O)C(CO)C1C=O
Rotational constants A, B, C (GHz): 1.74926, 1.54054, 1.0933
Dipole moment mu (Debye): 3.0102
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1197.1312
Zero-point vibrational energy (Hartree): 0.156124
Internal energy at 0 K (Hartree): -460.151577
Internal energy at 298.15 K (Hartree): -460.141506
Enthalpy at 298.15 K (Hartree): -460.140562
Free energy at 298.15 K (Hartree): -460.186313
Heat capacity at 298.15 K (cal/mol K): 36.681
Atomization energy at 0 K (kcal/mol): -1803.7608153021
Atomization energy at 298.15 K (kcal/mol): -1814.3274393531
Atomization enthalpy at 298.15 K (kcal/mol): -1824.996347371
Atomization free energy at 298.15 K (kcal/mol): -1675.791022405