Molecule SMILES: OC1CCOC(=O)C1=O
Rotational constants A, B, C (GHz): 2.3712, 1.72245, 1.04043
Dipole moment mu (Debye): 4.1694
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1073.3202
Zero-point vibrational energy (Hartree): 0.112394
Internal energy at 0 K (Hartree): -494.941241
Internal energy at 298.15 K (Hartree): -494.933304
Enthalpy at 298.15 K (Hartree): -494.93236
Free energy at 298.15 K (Hartree): -494.974151
Heat capacity at 298.15 K (cal/mol K): 29.206
Atomization energy at 0 K (kcal/mol): -1535.7824693431
Atomization energy at 298.15 K (kcal/mol): -1544.133359115
Atomization enthalpy at 298.15 K (kcal/mol): -1552.430283113
Atomization free energy at 298.15 K (kcal/mol): -1433.152744884