Molecule SMILES: Cc1c[nH]cc(c1=O)N
Rotational constants A, B, C (GHz): 2.34774, 1.80719, 1.02869
Dipole moment mu (Debye): 5.4683
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1121.7977
Zero-point vibrational energy (Hartree): 0.138052
Internal energy at 0 K (Hartree): -418.077511
Internal energy at 298.15 K (Hartree): -418.069149
Enthalpy at 298.15 K (Hartree): -418.068205
Free energy at 298.15 K (Hartree): -418.110037
Heat capacity at 298.15 K (cal/mol K): 32.322
Atomization energy at 0 K (kcal/mol): -1733.4270965461
Atomization energy at 298.15 K (kcal/mol): -1743.28902799
Atomization enthalpy at 298.15 K (kcal/mol): -1752.771943998
Atomization free energy at 298.15 K (kcal/mol): -1617.337304037