Molecule SMILES: C1C(=O)C(=O)CO1
Rotational constants A, B, C (GHz): 3.76356, 3.27649, 1.80803
Dipole moment mu (Debye): 2.8741
Isotropic polarizability alpha (Bohr^3): 47.43
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.104
HOMO-LUMO gap (Hartree): 0.1354
Electronic spatial extent r2 (Bohr^2): 636.5783
Zero-point vibrational energy (Hartree): 0.077504
Internal energy at 0 K (Hartree): -380.402442
Internal energy at 298.15 K (Hartree): -380.396375
Enthalpy at 298.15 K (Hartree): -380.395431
Free energy at 298.15 K (Hartree): -380.432716
Heat capacity at 298.15 K (cal/mol K): 21.156
Atomization energy at 0 K (kcal/mol): -1142.3958222251
Atomization energy at 298.15 K (kcal/mol): -1148.365315342
Atomization enthalpy at 298.15 K (kcal/mol): -1154.291510338
Atomization free energy at 298.15 K (kcal/mol): -1069.9932062961