Molecule SMILES: CC(=O)OCCO
Rotational constants A, B, C (GHz): 5.88314, 1.40183, 1.20609
Dipole moment mu (Debye): 1.8227
Isotropic polarizability alpha (Bohr^3): 54.39
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 969.3956
Zero-point vibrational energy (Hartree): 0.123101
Internal energy at 0 K (Hartree): -382.824468
Internal energy at 298.15 K (Hartree): -382.816163
Enthalpy at 298.15 K (Hartree): -382.815219
Free energy at 298.15 K (Hartree): -382.858285
Heat capacity at 298.15 K (cal/mol K): 27.705
Atomization energy at 0 K (kcal/mol): -1406.5356956311
Atomization energy at 298.15 K (kcal/mol): -1414.655034582
Atomization enthalpy at 298.15 K (kcal/mol): -1422.953213598
Atomization free energy at 298.15 K (kcal/mol): -1309.614420545