Molecule SMILES: OCC1OC1(CO)CO
Rotational constants A, B, C (GHz): 2.99397, 0.95494, 0.8213
Dipole moment mu (Debye): 1.7877
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1417.4285
Zero-point vibrational energy (Hartree): 0.157581
Internal energy at 0 K (Hartree): -497.258397
Internal energy at 298.15 K (Hartree): -497.248481
Enthalpy at 298.15 K (Hartree): -497.247537
Free energy at 298.15 K (Hartree): -497.293776
Heat capacity at 298.15 K (cal/mol K): 35.813
Atomization energy at 0 K (kcal/mol): -1734.1154739191
Atomization energy at 298.15 K (kcal/mol): -1744.7787343561
Atomization enthalpy at 298.15 K (kcal/mol): -1755.447642374
Atomization free energy at 298.15 K (kcal/mol): -1606.2931456371