Molecule SMILES: OC1C(=O)C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.55652, 1.78084, 1.29429
Dipole moment mu (Debye): 0.9097
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 979.7994
Zero-point vibrational energy (Hartree): 0.13595
Internal energy at 0 K (Hartree): -458.963955
Internal energy at 298.15 K (Hartree): -458.956068
Enthalpy at 298.15 K (Hartree): -458.955124
Free energy at 298.15 K (Hartree): -458.99603
Heat capacity at 298.15 K (cal/mol K): 31.061
Atomization energy at 0 K (kcal/mol): -1686.3689416181
Atomization energy at 298.15 K (kcal/mol): -1696.5289398371
Atomization enthalpy at 298.15 K (kcal/mol): -1706.011855845
Atomization free energy at 298.15 K (kcal/mol): -1570.1003090441