Molecule SMILES: CC(=O)CCOC
Rotational constants A, B, C (GHz): 8.05978, 1.09653, 0.98888
Dipole moment mu (Debye): 1.5782
Isotropic polarizability alpha (Bohr^3): 61.93
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1175.3083
Zero-point vibrational energy (Hartree): 0.145053
Internal energy at 0 K (Hartree): -346.867207
Internal energy at 298.15 K (Hartree): -346.858197
Enthalpy at 298.15 K (Hartree): -346.857253
Free energy at 298.15 K (Hartree): -346.901901
Heat capacity at 298.15 K (cal/mol K): 29.661
Atomization energy at 0 K (kcal/mol): -1569.6880356311
Atomization energy at 298.15 K (kcal/mol): -1579.142713734
Atomization enthalpy at 298.15 K (kcal/mol): -1588.62688476
Atomization free energy at 298.15 K (kcal/mol): -1460.202147838