Molecule SMILES: c1c(=O)c(noc1N)O
Rotational constants A, B, C (GHz): 3.2382, 1.42734, 0.99123
Dipole moment mu (Debye): 4.9523
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1085.4594
Zero-point vibrational energy (Hartree): 0.089333
Internal energy at 0 K (Hartree): -489.886807
Internal energy at 298.15 K (Hartree): -489.879172
Enthalpy at 298.15 K (Hartree): -489.878228
Free energy at 298.15 K (Hartree): -489.918806
Heat capacity at 298.15 K (cal/mol K): 29.097
Atomization energy at 0 K (kcal/mol): -1341.092154512
Atomization energy at 298.15 K (kcal/mol): -1347.854819005
Atomization enthalpy at 298.15 K (kcal/mol): -1354.965750993
Atomization free energy at 298.15 K (kcal/mol): -1250.90154096