Molecule SMILES: CCC(CO)COC
Rotational constants A, B, C (GHz): 3.01304, 1.14721, 0.88504
Dipole moment mu (Debye): 3.0105
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1374.1126
Zero-point vibrational energy (Hartree): 0.198651
Internal energy at 0 K (Hartree): -387.33207
Internal energy at 298.15 K (Hartree): -387.321817
Enthalpy at 298.15 K (Hartree): -387.320873
Free energy at 298.15 K (Hartree): -387.367579
Heat capacity at 298.15 K (cal/mol K): 36.132
Atomization energy at 0 K (kcal/mol): -1956.860461122
Atomization energy at 298.15 K (kcal/mol): -1969.9785367671
Atomization enthalpy at 298.15 K (kcal/mol): -1982.427060309
Atomization free energy at 298.15 K (kcal/mol): -1812.016951215