Molecule SMILES: OCCOC1C(O)C1O
Rotational constants A, B, C (GHz): 2.66204, 1.22416, 1.02213
Dipole moment mu (Debye): 2.413
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1218.4157
Zero-point vibrational energy (Hartree): 0.158076
Internal energy at 0 K (Hartree): -497.251396
Internal energy at 298.15 K (Hartree): -497.242177
Enthalpy at 298.15 K (Hartree): -497.241233
Free energy at 298.15 K (Hartree): -497.285742
Heat capacity at 298.15 K (cal/mol K): 34.475
Atomization energy at 0 K (kcal/mol): -1729.7222834101
Atomization energy at 298.15 K (kcal/mol): -1740.8229176201
Atomization enthalpy at 298.15 K (kcal/mol): -1751.491825638
Atomization free energy at 298.15 K (kcal/mol): -1601.2517383311