Molecule SMILES: c1cc(cc(=O)nc1)N
Rotational constants A, B, C (GHz): 2.50576, 1.65396, 1.05607
Dipole moment mu (Debye): 6.3125
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.1502
Electronic spatial extent r2 (Bohr^2): 1084.9759
Zero-point vibrational energy (Hartree): 0.114305
Internal energy at 0 K (Hartree): -416.845113
Internal energy at 298.15 K (Hartree): -416.837499
Enthalpy at 298.15 K (Hartree): -416.836555
Free energy at 298.15 K (Hartree): -416.877162
Heat capacity at 298.15 K (cal/mol K): 29.291
Atomization energy at 0 K (kcal/mol): -1587.9378798781
Atomization energy at 298.15 K (kcal/mol): -1596.492082566
Atomization enthalpy at 298.15 K (kcal/mol): -1604.789006564
Atomization free energy at 298.15 K (kcal/mol): -1484.919727348