Molecule SMILES: CCC12OC3C1OC23
Rotational constants A, B, C (GHz): 4.11644, 1.82479, 1.57816
Dipole moment mu (Debye): 0.5853
Isotropic polarizability alpha (Bohr^3): 63.9
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 851.7219
Zero-point vibrational energy (Hartree): 0.12871
Internal energy at 0 K (Hartree): -383.62738
Internal energy at 298.15 K (Hartree): -383.620377
Enthalpy at 298.15 K (Hartree): -383.619433
Free energy at 298.15 K (Hartree): -383.658723
Heat capacity at 298.15 K (cal/mol K): 26.735
Atomization energy at 0 K (kcal/mol): -1515.6890036541
Atomization energy at 298.15 K (kcal/mol): -1525.515167085
Atomization enthalpy at 298.15 K (kcal/mol): -1534.405714597
Atomization free energy at 298.15 K (kcal/mol): -1408.344176569