Molecule SMILES: OC1CC2OC2C(=O)C1
Rotational constants A, B, C (GHz): 2.3756, 1.60405, 1.08222
Dipole moment mu (Debye): 2.1857
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1093.3688
Zero-point vibrational energy (Hartree): 0.136325
Internal energy at 0 K (Hartree): -458.969877
Internal energy at 298.15 K (Hartree): -458.962027
Enthalpy at 298.15 K (Hartree): -458.961083
Free energy at 298.15 K (Hartree): -459.002347
Heat capacity at 298.15 K (cal/mol K): 30.158
Atomization energy at 0 K (kcal/mol): -1690.0850499161
Atomization energy at 298.15 K (kcal/mol): -1700.268265968
Atomization enthalpy at 298.15 K (kcal/mol): -1709.751181976
Atomization free energy at 298.15 K (kcal/mol): -1574.064283397