Molecule SMILES: O=CCC1OCOC1=O
Rotational constants A, B, C (GHz): 3.24405, 1.05239, 0.84282
Dipole moment mu (Debye): 3.3239
Isotropic polarizability alpha (Bohr^3): 62.19
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1285.562
Zero-point vibrational energy (Hartree): 0.11119
Internal energy at 0 K (Hartree): -494.938056
Internal energy at 298.15 K (Hartree): -494.929558
Enthalpy at 298.15 K (Hartree): -494.928613
Free energy at 298.15 K (Hartree): -494.973074
Heat capacity at 298.15 K (cal/mol K): 28.653
Atomization energy at 0 K (kcal/mol): -1533.7838531781
Atomization energy at 298.15 K (kcal/mol): -1541.782710401
Atomization enthalpy at 298.15 K (kcal/mol): -1550.07900689
Atomization free energy at 298.15 K (kcal/mol): -1432.476917691