Molecule SMILES: Cc1c(c[nH]c(=O)n1)N
Rotational constants A, B, C (GHz): 3.08449, 1.41728, 0.97859
Dipole moment mu (Debye): 6.6831
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 1150.8467
Zero-point vibrational energy (Hartree): 0.125804
Internal energy at 0 K (Hartree): -434.13428
Internal energy at 298.15 K (Hartree): -434.126052
Enthalpy at 298.15 K (Hartree): -434.125108
Free energy at 298.15 K (Hartree): -434.166923
Heat capacity at 298.15 K (cal/mol K): 31.184
Atomization energy at 0 K (kcal/mol): -1620.445983623
Atomization energy at 298.15 K (kcal/mol): -1629.50282102
Atomization enthalpy at 298.15 K (kcal/mol): -1638.392741023
Atomization free energy at 298.15 K (kcal/mol): -1510.806983634