Molecule SMILES: COC1(CO)COC1=O
Rotational constants A, B, C (GHz): 2.19988, 1.49213, 1.21106
Dipole moment mu (Debye): 4.0015
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1096.918
Zero-point vibrational energy (Hartree): 0.134092
Internal energy at 0 K (Hartree): -496.096306
Internal energy at 298.15 K (Hartree): -496.08709
Enthalpy at 298.15 K (Hartree): -496.086146
Free energy at 298.15 K (Hartree): -496.130656
Heat capacity at 298.15 K (cal/mol K): 32.616
Atomization energy at 0 K (kcal/mol): -1632.7445325141
Atomization energy at 298.15 K (kcal/mol): -1642.069943763
Atomization enthalpy at 298.15 K (kcal/mol): -1651.552859771
Atomization free energy at 298.15 K (kcal/mol): -1517.647459243