Molecule SMILES: c1c(onc1OC=O)N
Rotational constants A, B, C (GHz): 7.33893, 0.83721, 0.75984
Dipole moment mu (Debye): 5.8393
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1376.6367
Zero-point vibrational energy (Hartree): 0.088705
Internal energy at 0 K (Hartree): -489.894023
Internal energy at 298.15 K (Hartree): -489.886071
Enthalpy at 298.15 K (Hartree): -489.885127
Free energy at 298.15 K (Hartree): -489.927076
Heat capacity at 298.15 K (cal/mol K): 28.441
Atomization energy at 0 K (kcal/mol): -1345.6202594561
Atomization energy at 298.15 K (kcal/mol): -1352.184003596
Atomization enthalpy at 298.15 K (kcal/mol): -1359.294935584
Atomization free energy at 298.15 K (kcal/mol): -1256.09104039