Molecule SMILES: Cc1c(=O)c(con1)N
Rotational constants A, B, C (GHz): 2.43837, 1.81103, 1.04689
Dipole moment mu (Debye): 2.5075
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1077.2856
Zero-point vibrational energy (Hartree): 0.112446
Internal energy at 0 K (Hartree): -453.94865
Internal energy at 298.15 K (Hartree): -453.940531
Enthalpy at 298.15 K (Hartree): -453.939587
Free energy at 298.15 K (Hartree): -453.981122
Heat capacity at 298.15 K (cal/mol K): 30.611
Atomization energy at 0 K (kcal/mol): -1516.232426448
Atomization energy at 298.15 K (kcal/mol): -1524.469109582
Atomization enthalpy at 298.15 K (kcal/mol): -1532.76603358
Atomization free energy at 298.15 K (kcal/mol): -1413.223686553