Molecule SMILES: OC12CC1OC(=O)CC2
Rotational constants A, B, C (GHz): 3.42986, 1.30674, 1.12039
Dipole moment mu (Debye): 4.8558
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1088.0455
Zero-point vibrational energy (Hartree): 0.136163
Internal energy at 0 K (Hartree): -458.98481
Internal energy at 298.15 K (Hartree): -458.97701
Enthalpy at 298.15 K (Hartree): -458.976065
Free energy at 298.15 K (Hartree): -459.016968
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1699.4556418131
Atomization energy at 298.15 K (kcal/mol): -1709.6702333151
Atomization enthalpy at 298.15 K (kcal/mol): -1719.1525218141
Atomization free energy at 298.15 K (kcal/mol): -1583.2390924861