Molecule SMILES: Cc1c([nH]cn1)N(=O)=O
Rotational constants A, B, C (GHz): 2.76052, 1.65398, 1.04088
Dipole moment mu (Debye): 3.1436
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0841
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1057.444
Zero-point vibrational energy (Hartree): 0.101566
Internal energy at 0 K (Hartree): -469.97259
Internal energy at 298.15 K (Hartree): -469.964791
Enthalpy at 298.15 K (Hartree): -469.963847
Free energy at 298.15 K (Hartree): -470.005827
Heat capacity at 298.15 K (cal/mol K): 27.621
Atomization energy at 0 K (kcal/mol): -1382.650820564
Atomization energy at 298.15 K (kcal/mol): -1390.199126325
Atomization enthalpy at 298.15 K (kcal/mol): -1397.903054318
Atomization free energy at 298.15 K (kcal/mol): -1286.499499021