Molecule SMILES: c1c(c(nn1C=O)O)N
Rotational constants A, B, C (GHz): 3.72384, 1.15926, 0.88491
Dipole moment mu (Debye): 4.601
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1210.4712
Zero-point vibrational energy (Hartree): 0.10186
Internal energy at 0 K (Hartree): -470.035917
Internal energy at 298.15 K (Hartree): -470.027885
Enthalpy at 298.15 K (Hartree): -470.026941
Free energy at 298.15 K (Hartree): -470.06845
Heat capacity at 298.15 K (cal/mol K): 29.824
Atomization energy at 0 K (kcal/mol): -1422.389083007
Atomization energy at 298.15 K (kcal/mol): -1429.791179171
Atomization enthalpy at 298.15 K (kcal/mol): -1437.495107164
Atomization free energy at 298.15 K (kcal/mol): -1325.795995128