Molecule SMILES: O=C1COCC2CC1O2
Rotational constants A, B, C (GHz): 2.61538, 1.82603, 1.33297
Dipole moment mu (Debye): 2.8211
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 965.0377
Zero-point vibrational energy (Hartree): 0.137447
Internal energy at 0 K (Hartree): -458.955484
Internal energy at 298.15 K (Hartree): -458.948314
Enthalpy at 298.15 K (Hartree): -458.94737
Free energy at 298.15 K (Hartree): -458.987129
Heat capacity at 298.15 K (cal/mol K): 28.046
Atomization energy at 0 K (kcal/mol): -1681.0533128791
Atomization energy at 298.15 K (kcal/mol): -1691.663235051
Atomization enthalpy at 298.15 K (kcal/mol): -1701.146151059
Atomization free energy at 298.15 K (kcal/mol): -1564.514851435