Molecule SMILES: OC1CCC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.20378, 1.36062, 1.06526
Dipole moment mu (Debye): 1.7157
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1102.0032
Zero-point vibrational energy (Hartree): 0.136311
Internal energy at 0 K (Hartree): -458.969809
Internal energy at 298.15 K (Hartree): -458.961926
Enthalpy at 298.15 K (Hartree): -458.960982
Free energy at 298.15 K (Hartree): -459.002479
Heat capacity at 298.15 K (cal/mol K): 30.179
Atomization energy at 0 K (kcal/mol): -1690.0423793041
Atomization energy at 298.15 K (kcal/mol): -1700.2048875591
Atomization enthalpy at 298.15 K (kcal/mol): -1709.6878035671
Atomization free energy at 298.15 K (kcal/mol): -1574.1471145851