Molecule SMILES: CC12OCC3OC1C23O
Rotational constants A, B, C (GHz): 2.28256, 1.9777, 1.5855
Dipole moment mu (Debye): 2.1147
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 926.5654
Zero-point vibrational energy (Hartree): 0.135249
Internal energy at 0 K (Hartree): -458.9085
Internal energy at 298.15 K (Hartree): -458.900855
Enthalpy at 298.15 K (Hartree): -458.899911
Free energy at 298.15 K (Hartree): -458.940107
Heat capacity at 298.15 K (cal/mol K): 30.218
Atomization energy at 0 K (kcal/mol): -1651.5704300231
Atomization energy at 298.15 K (kcal/mol): -1661.88228542
Atomization enthalpy at 298.15 K (kcal/mol): -1671.365201428
Atomization free energy at 298.15 K (kcal/mol): -1535.0081232371