Molecule SMILES: c1([nH]nc(n1)N(=O)=O)O
Rotational constants A, B, C (GHz): 4.70249, 1.15156, 0.92503
Dipole moment mu (Debye): 6.167
Isotropic polarizability alpha (Bohr^3): 56.4
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.0843
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1116.1343
Zero-point vibrational energy (Hartree): 0.06692
Internal energy at 0 K (Hartree): -521.935832
Internal energy at 298.15 K (Hartree): -521.928825
Enthalpy at 298.15 K (Hartree): -521.927881
Free energy at 298.15 K (Hartree): -521.968189
Heat capacity at 298.15 K (cal/mol K): 24.97
Atomization energy at 0 K (kcal/mol): -1074.647440549
Atomization energy at 298.15 K (kcal/mol): -1080.025820188
Atomization enthalpy at 298.15 K (kcal/mol): -1085.950760166
Atomization free energy at 298.15 K (kcal/mol): -997.436223153