Molecule SMILES: O=CCC12COCC1O2
Rotational constants A, B, C (GHz): 4.09123, 1.01935, 0.91306
Dipole moment mu (Debye): 2.9848
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1262.1858
Zero-point vibrational energy (Hartree): 0.13458
Internal energy at 0 K (Hartree): -458.950536
Internal energy at 298.15 K (Hartree): -458.942256
Enthalpy at 298.15 K (Hartree): -458.941312
Free energy at 298.15 K (Hartree): -458.984556
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1677.9483983471
Atomization energy at 298.15 K (kcal/mol): -1687.8617855291
Atomization enthalpy at 298.15 K (kcal/mol): -1697.344701537
Atomization free energy at 298.15 K (kcal/mol): -1562.9002707781