Molecule SMILES: C1COc2c1[nH]c(=O)o2
Rotational constants A, B, C (GHz): 4.7629, 1.30482, 1.04297
Dipole moment mu (Debye): 5.3454
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1063.1613
Zero-point vibrational energy (Hartree): 0.103433
Internal energy at 0 K (Hartree): -473.856455
Internal energy at 298.15 K (Hartree): -473.849635
Enthalpy at 298.15 K (Hartree): -473.84869
Free energy at 298.15 K (Hartree): -473.887784
Heat capacity at 298.15 K (cal/mol K): 25.98
Atomization energy at 0 K (kcal/mol): -1470.650172688
Atomization energy at 298.15 K (kcal/mol): -1478.813437269
Atomization enthalpy at 298.15 K (kcal/mol): -1486.516737753
Atomization free energy at 298.15 K (kcal/mol): -1373.661754139