Molecule SMILES: CCCOC(=O)CC
Rotational constants A, B, C (GHz): 7.41522, 0.77649, 0.71846
Dipole moment mu (Debye): 1.885
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1632.1555
Zero-point vibrational energy (Hartree): 0.174663
Internal energy at 0 K (Hartree): -386.192464
Internal energy at 298.15 K (Hartree): -386.18235
Enthalpy at 298.15 K (Hartree): -386.181406
Free energy at 298.15 K (Hartree): -386.229117
Heat capacity at 298.15 K (cal/mol K): 34.197
Atomization energy at 0 K (kcal/mol): -1869.599059582
Atomization energy at 298.15 K (kcal/mol): -1881.02725349
Atomization enthalpy at 298.15 K (kcal/mol): -1892.289785022
Atomization free energy at 298.15 K (kcal/mol): -1738.844381743