Molecule SMILES: Cc1c(c[nH]c1C=O)N
Rotational constants A, B, C (GHz): 3.23423, 1.23011, 0.89722
Dipole moment mu (Debye): 3.8064
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1246.8829
Zero-point vibrational energy (Hartree): 0.136578
Internal energy at 0 K (Hartree): -418.065628
Internal energy at 298.15 K (Hartree): -418.056625
Enthalpy at 298.15 K (Hartree): -418.05568
Free energy at 298.15 K (Hartree): -418.099242
Heat capacity at 298.15 K (cal/mol K): 32.956
Atomization energy at 0 K (kcal/mol): -1725.970407099
Atomization energy at 298.15 K (kcal/mol): -1735.430105274
Atomization enthalpy at 298.15 K (kcal/mol): -1744.912393773
Atomization free energy at 298.15 K (kcal/mol): -1610.563344382