Molecule SMILES: Cc1cc(c[nH]c1=O)N
Rotational constants A, B, C (GHz): 3.02219, 1.35925, 0.94428
Dipole moment mu (Debye): 4.5846
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1203.896
Zero-point vibrational energy (Hartree): 0.1377
Internal energy at 0 K (Hartree): -418.08287
Internal energy at 298.15 K (Hartree): -418.074412
Enthalpy at 298.15 K (Hartree): -418.073468
Free energy at 298.15 K (Hartree): -418.115642
Heat capacity at 298.15 K (cal/mol K): 32.221
Atomization energy at 0 K (kcal/mol): -1736.7899172771
Atomization energy at 298.15 K (kcal/mol): -1746.591607857
Atomization enthalpy at 298.15 K (kcal/mol): -1756.074523865
Atomization free energy at 298.15 K (kcal/mol): -1620.854491982