Molecule SMILES: O=CCC1C2OCOC12
Rotational constants A, B, C (GHz): 2.88094, 1.38199, 1.21236
Dipole moment mu (Debye): 3.7134
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1062.2861
Zero-point vibrational energy (Hartree): 0.135216
Internal energy at 0 K (Hartree): -458.937587
Internal energy at 298.15 K (Hartree): -458.929517
Enthalpy at 298.15 K (Hartree): -458.928572
Free energy at 298.15 K (Hartree): -458.971702
Heat capacity at 298.15 K (cal/mol K): 29.182
Atomization energy at 0 K (kcal/mol): -1669.8227843061
Atomization energy at 298.15 K (kcal/mol): -1679.867948378
Atomization enthalpy at 298.15 K (kcal/mol): -1689.350236877
Atomization free energy at 298.15 K (kcal/mol): -1554.834270092