Molecule SMILES: O=CCC1OCC2OC12
Rotational constants A, B, C (GHz): 4.30183, 0.98248, 0.87285
Dipole moment mu (Debye): 3.8413
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1295.3173
Zero-point vibrational energy (Hartree): 0.13495
Internal energy at 0 K (Hartree): -458.950075
Internal energy at 298.15 K (Hartree): -458.941913
Enthalpy at 298.15 K (Hartree): -458.940968
Free energy at 298.15 K (Hartree): -458.984095
Heat capacity at 298.15 K (cal/mol K): 29.337
Atomization energy at 0 K (kcal/mol): -1677.6591166981
Atomization energy at 298.15 K (kcal/mol): -1687.646549942
Atomization enthalpy at 298.15 K (kcal/mol): -1697.128838441
Atomization free energy at 298.15 K (kcal/mol): -1562.6109891291