Molecule SMILES: CC(O)CCOCC=O
Rotational constants A, B, C (GHz): 6.31536, 0.47323, 0.45335
Dipole moment mu (Debye): 3.0979
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 2359.1422
Zero-point vibrational energy (Hartree): 0.177906
Internal energy at 0 K (Hartree): -461.359195
Internal energy at 298.15 K (Hartree): -461.347935
Enthalpy at 298.15 K (Hartree): -461.346991
Free energy at 298.15 K (Hartree): -461.397485
Heat capacity at 298.15 K (cal/mol K): 38.191
Atomization energy at 0 K (kcal/mol): -1933.7003589501
Atomization energy at 298.15 K (kcal/mol): -1945.297980288
Atomization enthalpy at 298.15 K (kcal/mol): -1957.152880316
Atomization free energy at 298.15 K (kcal/mol): -1794.589771267