Molecule SMILES: c1c(n(nc1O)C=O)N
Rotational constants A, B, C (GHz): 2.51122, 1.49103, 0.93751
Dipole moment mu (Debye): 4.7744
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1149.5405
Zero-point vibrational energy (Hartree): 0.102085
Internal energy at 0 K (Hartree): -470.03902
Internal energy at 298.15 K (Hartree): -470.031112
Enthalpy at 298.15 K (Hartree): -470.030167
Free energy at 298.15 K (Hartree): -470.071435
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1424.336243434
Atomization energy at 298.15 K (kcal/mol): -1431.816150714
Atomization enthalpy at 298.15 K (kcal/mol): -1439.519451198
Atomization free energy at 298.15 K (kcal/mol): -1327.669109493