Molecule SMILES: C1COc2c1oc(=O)[nH]2
Rotational constants A, B, C (GHz): 4.75833, 1.29458, 1.03445
Dipole moment mu (Debye): 4.5539
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1068.9148
Zero-point vibrational energy (Hartree): 0.103041
Internal energy at 0 K (Hartree): -473.854751
Internal energy at 298.15 K (Hartree): -473.847733
Enthalpy at 298.15 K (Hartree): -473.846789
Free energy at 298.15 K (Hartree): -473.886392
Heat capacity at 298.15 K (cal/mol K): 26.312
Atomization energy at 0 K (kcal/mol): -1469.5808973521
Atomization energy at 298.15 K (kcal/mol): -1477.6199151511
Atomization enthalpy at 298.15 K (kcal/mol): -1485.323843144
Atomization free energy at 298.15 K (kcal/mol): -1372.7882616111