Molecule SMILES: c1(c(nnoc1=O)O)N
Rotational constants A, B, C (GHz): 2.46102, 1.92445, 1.08025
Dipole moment mu (Debye): 4.9118
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1487
Electronic spatial extent r2 (Bohr^2): 988.5821
Zero-point vibrational energy (Hartree): 0.07629
Internal energy at 0 K (Hartree): -505.933166
Internal energy at 298.15 K (Hartree): -505.925352
Enthalpy at 298.15 K (Hartree): -505.924408
Free energy at 298.15 K (Hartree): -505.965285
Heat capacity at 298.15 K (cal/mol K): 29.041
Atomization energy at 0 K (kcal/mol): -1221.578672899
Atomization energy at 298.15 K (kcal/mol): -1227.339833028
Atomization enthalpy at 298.15 K (kcal/mol): -1233.8577690111
Atomization free energy at 298.15 K (kcal/mol): -1137.840734394