Molecule SMILES: COC(=O)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.54983, 1.26878, 1.01467
Dipole moment mu (Debye): 2.6881
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1217.0328
Zero-point vibrational energy (Hartree): 0.133414
Internal energy at 0 K (Hartree): -496.096234
Internal energy at 298.15 K (Hartree): -496.086601
Enthalpy at 298.15 K (Hartree): -496.085657
Free energy at 298.15 K (Hartree): -496.131633
Heat capacity at 298.15 K (cal/mol K): 33.371
Atomization energy at 0 K (kcal/mol): -1632.6993518661
Atomization energy at 298.15 K (kcal/mol): -1641.7630918621
Atomization enthalpy at 298.15 K (kcal/mol): -1651.24600787
Atomization free energy at 298.15 K (kcal/mol): -1518.2605355361