Molecule SMILES: OC1C2OCCC12C=O
Rotational constants A, B, C (GHz): 2.57766, 1.47463, 1.19592
Dipole moment mu (Debye): 2.1004
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1062.4151
Zero-point vibrational energy (Hartree): 0.135951
Internal energy at 0 K (Hartree): -458.953821
Internal energy at 298.15 K (Hartree): -458.945891
Enthalpy at 298.15 K (Hartree): -458.944947
Free energy at 298.15 K (Hartree): -458.986349
Heat capacity at 298.15 K (cal/mol K): 30.085
Atomization energy at 0 K (kcal/mol): -1680.0097654121
Atomization energy at 298.15 K (kcal/mol): -1690.1427807441
Atomization enthalpy at 298.15 K (kcal/mol): -1699.625696752
Atomization free energy at 298.15 K (kcal/mol): -1564.0253944151