Molecule SMILES: Cc1cc(n(n1)C=O)N
Rotational constants A, B, C (GHz): 2.47202, 1.46483, 0.92706
Dipole moment mu (Debye): 5.6466
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1215.5132
Zero-point vibrational energy (Hartree): 0.124715
Internal energy at 0 K (Hartree): -434.10753
Internal energy at 298.15 K (Hartree): -434.098917
Enthalpy at 298.15 K (Hartree): -434.097973
Free energy at 298.15 K (Hartree): -434.14081
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1603.660117873
Atomization energy at 298.15 K (kcal/mol): -1612.475364305
Atomization enthalpy at 298.15 K (kcal/mol): -1621.365284308
Atomization free energy at 298.15 K (kcal/mol): -1494.420841117