Molecule SMILES: c1c(c[nH]c1O)N(=O)=O
Rotational constants A, B, C (GHz): 4.60747, 1.06622, 0.86585
Dipole moment mu (Debye): 5.9016
Isotropic polarizability alpha (Bohr^3): 66
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1205.2104
Zero-point vibrational energy (Hartree): 0.089739
Internal energy at 0 K (Hartree): -489.837245
Internal energy at 298.15 K (Hartree): -489.829691
Enthalpy at 298.15 K (Hartree): -489.828747
Free energy at 298.15 K (Hartree): -489.869577
Heat capacity at 298.15 K (cal/mol K): 27.892
Atomization energy at 0 K (kcal/mol): -1309.991553454
Atomization energy at 298.15 K (kcal/mol): -1316.805046176
Atomization enthalpy at 298.15 K (kcal/mol): -1323.9159781641
Atomization free energy at 298.15 K (kcal/mol): -1220.009900399