Molecule SMILES: Cc1c[nH]c(c1C=O)N
Rotational constants A, B, C (GHz): 2.33708, 1.65601, 0.97627
Dipole moment mu (Debye): 4.3772
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1167.6197
Zero-point vibrational energy (Hartree): 0.136853
Internal energy at 0 K (Hartree): -418.073426
Internal energy at 298.15 K (Hartree): -418.064754
Enthalpy at 298.15 K (Hartree): -418.06381
Free energy at 298.15 K (Hartree): -418.106255
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1730.863722281
Atomization energy at 298.15 K (kcal/mol): -1740.531125935
Atomization enthalpy at 298.15 K (kcal/mol): -1750.014041943
Atomization free energy at 298.15 K (kcal/mol): -1614.964064999