Molecule SMILES: Cc1c(cn[nH]1)N(=O)=O
Rotational constants A, B, C (GHz): 2.75975, 1.6136, 1.02463
Dipole moment mu (Debye): 4.8359
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1068.5462
Zero-point vibrational energy (Hartree): 0.102009
Internal energy at 0 K (Hartree): -469.95401
Internal energy at 298.15 K (Hartree): -469.946296
Enthalpy at 298.15 K (Hartree): -469.945352
Free energy at 298.15 K (Hartree): -469.986845
Heat capacity at 298.15 K (cal/mol K): 27.515
Atomization energy at 0 K (kcal/mol): -1370.991703344
Atomization energy at 298.15 K (kcal/mol): -1378.59334737
Atomization enthalpy at 298.15 K (kcal/mol): -1386.2972753631
Atomization free energy at 298.15 K (kcal/mol): -1274.588123183