Molecule SMILES: COC1OCC(=O)C1C
Rotational constants A, B, C (GHz): 2.48788, 1.41612, 1.08284
Dipole moment mu (Debye): 2.4317
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1174.8132
Zero-point vibrational energy (Hartree): 0.157799
Internal energy at 0 K (Hartree): -460.185953
Internal energy at 298.15 K (Hartree): -460.17669
Enthalpy at 298.15 K (Hartree): -460.175745
Free energy at 298.15 K (Hartree): -460.220275
Heat capacity at 298.15 K (cal/mol K): 33.354
Atomization energy at 0 K (kcal/mol): -1825.3320646861
Atomization energy at 298.15 K (kcal/mol): -1836.4057160091
Atomization enthalpy at 298.15 K (kcal/mol): -1847.073996518
Atomization free energy at 298.15 K (kcal/mol): -1697.1024830631