Molecule SMILES: c1c(oc(=O)c(n1)O)O
Rotational constants A, B, C (GHz): 3.23486, 1.47333, 1.01228
Dipole moment mu (Debye): 2.5293
Isotropic polarizability alpha (Bohr^3): 63.36
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 1047.5537
Zero-point vibrational energy (Hartree): 0.077323
Internal energy at 0 K (Hartree): -509.814604
Internal energy at 298.15 K (Hartree): -509.807313
Enthalpy at 298.15 K (Hartree): -509.806368
Free energy at 298.15 K (Hartree): -509.8464
Heat capacity at 298.15 K (cal/mol K): 27.472
Atomization energy at 0 K (kcal/mol): -1308.05506068
Atomization energy at 298.15 K (kcal/mol): -1314.145035525
Atomization enthalpy at 298.15 K (kcal/mol): -1320.662343999
Atomization free energy at 298.15 K (kcal/mol): -1224.474626934