Molecule SMILES: O=C1C2C3COC1OC23
Rotational constants A, B, C (GHz): 2.62831, 1.98204, 1.78433
Dipole moment mu (Debye): 3.6719
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 833.7986
Zero-point vibrational energy (Hartree): 0.114971
Internal energy at 0 K (Hartree): -457.764754
Internal energy at 298.15 K (Hartree): -457.758465
Enthalpy at 298.15 K (Hartree): -457.757521
Free energy at 298.15 K (Hartree): -457.795428
Heat capacity at 298.15 K (cal/mol K): 25.126
Atomization energy at 0 K (kcal/mol): -1561.7111412231
Atomization energy at 298.15 K (kcal/mol): -1571.096793336
Atomization enthalpy at 298.15 K (kcal/mol): -1579.393717334
Atomization free energy at 298.15 K (kcal/mol): -1457.9343303121