Molecule SMILES: COc1nc(=O)cco1
Rotational constants A, B, C (GHz): 3.00159, 1.43938, 0.97886
Dipole moment mu (Debye): 3.8308
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1127.152
Zero-point vibrational energy (Hartree): 0.101637
Internal energy at 0 K (Hartree): -473.873978
Internal energy at 298.15 K (Hartree): -473.866312
Enthalpy at 298.15 K (Hartree): -473.865368
Free energy at 298.15 K (Hartree): -473.906614
Heat capacity at 298.15 K (cal/mol K): 27.507
Atomization energy at 0 K (kcal/mol): -1481.6460128951
Atomization energy at 298.15 K (kcal/mol): -1489.278404862
Atomization enthalpy at 298.15 K (kcal/mol): -1496.982332855
Atomization free energy at 298.15 K (kcal/mol): -1385.477748609