Molecule SMILES: c1c[nH]cc1N(=O)=O
Rotational constants A, B, C (GHz): 5.36001, 1.65675, 1.26557
Dipole moment mu (Debye): 6.3043
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 863.5924
Zero-point vibrational energy (Hartree): 0.085739
Internal energy at 0 K (Hartree): -414.617625
Internal energy at 298.15 K (Hartree): -414.611411
Enthalpy at 298.15 K (Hartree): -414.610467
Free energy at 298.15 K (Hartree): -414.648341
Heat capacity at 298.15 K (cal/mol K): 22.942
Atomization energy at 0 K (kcal/mol): -1212.701930585
Atomization energy at 298.15 K (kcal/mol): -1219.467732623
Atomization enthalpy at 298.15 K (kcal/mol): -1225.986296115
Atomization free energy at 298.15 K (kcal/mol): -1131.089365063