Molecule SMILES: Cc1c(=O)oc(cn1)O
Rotational constants A, B, C (GHz): 3.22108, 1.43659, 0.99959
Dipole moment mu (Debye): 1.9539
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 1105.9015
Zero-point vibrational energy (Hartree): 0.100015
Internal energy at 0 K (Hartree): -473.88369
Internal energy at 298.15 K (Hartree): -473.875799
Enthalpy at 298.15 K (Hartree): -473.874855
Free energy at 298.15 K (Hartree): -473.916175
Heat capacity at 298.15 K (cal/mol K): 29.225
Atomization energy at 0 K (kcal/mol): -1487.7403803031
Atomization energy at 298.15 K (kcal/mol): -1495.231582745
Atomization enthalpy at 298.15 K (kcal/mol): -1502.9355107381
Atomization free energy at 298.15 K (kcal/mol): -1391.477362158