Molecule SMILES: OC1C2OC3C2C3C1=O
Rotational constants A, B, C (GHz): 2.69132, 1.98408, 1.42788
Dipole moment mu (Debye): 4.1316
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 891.2635
Zero-point vibrational energy (Hartree): 0.113133
Internal energy at 0 K (Hartree): -457.733816
Internal energy at 298.15 K (Hartree): -457.726971
Enthalpy at 298.15 K (Hartree): -457.726027
Free energy at 298.15 K (Hartree): -457.765178
Heat capacity at 298.15 K (cal/mol K): 27.044
Atomization energy at 0 K (kcal/mol): -1542.2972677811
Atomization energy at 298.15 K (kcal/mol): -1551.33402489
Atomization enthalpy at 298.15 K (kcal/mol): -1559.630948888
Atomization free energy at 298.15 K (kcal/mol): -1438.952183062