Molecule SMILES: C1COc2n1c(=O)[nH]n2
Rotational constants A, B, C (GHz): 3.37461, 1.67949, 1.14015
Dipole moment mu (Debye): 3.5542
Isotropic polarizability alpha (Bohr^3): 62.46
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 981.2539
Zero-point vibrational energy (Hartree): 0.10417
Internal energy at 0 K (Hartree): -470.038969
Internal energy at 298.15 K (Hartree): -470.031772
Enthalpy at 298.15 K (Hartree): -470.030828
Free energy at 298.15 K (Hartree): -470.07118
Heat capacity at 298.15 K (cal/mol K): 25.828
Atomization energy at 0 K (kcal/mol): -1424.304240475
Atomization energy at 298.15 K (kcal/mol): -1432.230306654
Atomization enthalpy at 298.15 K (kcal/mol): -1439.934234647
Atomization free energy at 298.15 K (kcal/mol): -1327.509094698