Molecule SMILES: O=CC12CCOCC1O2
Rotational constants A, B, C (GHz): 3.09372, 1.33735, 1.1205
Dipole moment mu (Debye): 1.8009
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1096.9249
Zero-point vibrational energy (Hartree): 0.135986
Internal energy at 0 K (Hartree): -458.956692
Internal energy at 298.15 K (Hartree): -458.948914
Enthalpy at 298.15 K (Hartree): -458.94797
Free energy at 298.15 K (Hartree): -458.989173
Heat capacity at 298.15 K (cal/mol K): 29.323
Atomization energy at 0 K (kcal/mol): -1681.8113437511
Atomization energy at 298.15 K (kcal/mol): -1692.0397404511
Atomization enthalpy at 298.15 K (kcal/mol): -1701.522656459
Atomization free energy at 298.15 K (kcal/mol): -1565.797479831