Molecule SMILES: CCC1OCCC(=O)O1
Rotational constants A, B, C (GHz): 2.58941, 1.30914, 0.91578
Dipole moment mu (Debye): 3.4102
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1286.4241
Zero-point vibrational energy (Hartree): 0.159221
Internal energy at 0 K (Hartree): -460.212435
Internal energy at 298.15 K (Hartree): -460.203638
Enthalpy at 298.15 K (Hartree): -460.202694
Free energy at 298.15 K (Hartree): -460.24653
Heat capacity at 298.15 K (cal/mol K): 32.249
Atomization energy at 0 K (kcal/mol): -1841.9497580241
Atomization energy at 298.15 K (kcal/mol): -1853.3158285411
Atomization enthalpy at 298.15 K (kcal/mol): -1863.984736559
Atomization free energy at 298.15 K (kcal/mol): -1713.5777318581