Molecule SMILES: OCC1C2C(=O)CC12O
Rotational constants A, B, C (GHz): 1.98743, 1.52878, 1.02053
Dipole moment mu (Debye): 3.1405
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1172.1394
Zero-point vibrational energy (Hartree): 0.134029
Internal energy at 0 K (Hartree): -458.936499
Internal energy at 298.15 K (Hartree): -458.927661
Enthalpy at 298.15 K (Hartree): -458.926717
Free energy at 298.15 K (Hartree): -458.970311
Heat capacity at 298.15 K (cal/mol K): 32.945
Atomization energy at 0 K (kcal/mol): -1669.1400545141
Atomization energy at 298.15 K (kcal/mol): -1678.7032916741
Atomization enthalpy at 298.15 K (kcal/mol): -1688.186207682
Atomization free energy at 298.15 K (kcal/mol): -1553.961405073