Molecule SMILES: Cc1c(n[nH]n1)N(=O)=O
Rotational constants A, B, C (GHz): 2.80485, 1.65259, 1.04656
Dipole moment mu (Debye): 3.904
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.295
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1038.4062
Zero-point vibrational energy (Hartree): 0.090173
Internal energy at 0 K (Hartree): -485.987737
Internal energy at 298.15 K (Hartree): -485.980228
Enthalpy at 298.15 K (Hartree): -485.979284
Free energy at 298.15 K (Hartree): -486.020486
Heat capacity at 298.15 K (cal/mol K): 26.453
Atomization energy at 0 K (kcal/mol): -1243.551528043
Atomization energy at 298.15 K (kcal/mol): -1250.392631161
Atomization enthalpy at 298.15 K (kcal/mol): -1257.503563149
Atomization free energy at 298.15 K (kcal/mol): -1153.471356075