Molecule SMILES: c1c(c(oc(=O)n1)O)N
Rotational constants A, B, C (GHz): 3.15474, 1.46465, 1.00387
Dipole moment mu (Debye): 5.5348
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 1073.7912
Zero-point vibrational energy (Hartree): 0.089122
Internal energy at 0 K (Hartree): -489.935828
Internal energy at 298.15 K (Hartree): -489.927843
Enthalpy at 298.15 K (Hartree): -489.926898
Free energy at 298.15 K (Hartree): -489.968665
Heat capacity at 298.15 K (cal/mol K): 29.057
Atomization energy at 0 K (kcal/mol): -1371.8532732011
Atomization energy at 298.15 K (kcal/mol): -1378.396309544
Atomization enthalpy at 298.15 K (kcal/mol): -1385.506614023
Atomization free energy at 298.15 K (kcal/mol): -1282.188512191