Molecule SMILES: OCC1C(=O)C2CC12O
Rotational constants A, B, C (GHz): 2.47413, 1.39846, 1.06042
Dipole moment mu (Debye): 3.0419
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1140.9817
Zero-point vibrational energy (Hartree): 0.134774
Internal energy at 0 K (Hartree): -458.939195
Internal energy at 298.15 K (Hartree): -458.930661
Enthalpy at 298.15 K (Hartree): -458.929716
Free energy at 298.15 K (Hartree): -458.972383
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1670.8318187781
Atomization energy at 298.15 K (kcal/mol): -1680.585818674
Atomization enthalpy at 298.15 K (kcal/mol): -1690.068107173
Atomization free energy at 298.15 K (kcal/mol): -1555.261603721