Molecule SMILES: CCC(COC=O)OC
Rotational constants A, B, C (GHz): 3.18068, 0.89502, 0.74548
Dipole moment mu (Debye): 3.9098
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1551.9848
Zero-point vibrational energy (Hartree): 0.179286
Internal energy at 0 K (Hartree): -461.378116
Internal energy at 298.15 K (Hartree): -461.367127
Enthalpy at 298.15 K (Hartree): -461.366183
Free energy at 298.15 K (Hartree): -461.415683
Heat capacity at 298.15 K (cal/mol K): 37.315
Atomization energy at 0 K (kcal/mol): -1945.5734567391
Atomization energy at 298.15 K (kcal/mol): -1957.341133016
Atomization enthalpy at 298.15 K (kcal/mol): -1969.196033044
Atomization free energy at 298.15 K (kcal/mol): -1806.009180049