Molecule SMILES: Cc1c(nc(o1)C=O)N
Rotational constants A, B, C (GHz): 3.41475, 1.1552, 0.86887
Dipole moment mu (Debye): 5.2346
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.148
Electronic spatial extent r2 (Bohr^2): 1266.4521
Zero-point vibrational energy (Hartree): 0.11198
Internal energy at 0 K (Hartree): -453.991691
Internal energy at 298.15 K (Hartree): -453.983015
Enthalpy at 298.15 K (Hartree): -453.982071
Free energy at 298.15 K (Hartree): -454.02533
Heat capacity at 298.15 K (cal/mol K): 30.672
Atomization energy at 0 K (kcal/mol): -1543.241041317
Atomization energy at 298.15 K (kcal/mol): -1551.1282019381
Atomization enthalpy at 298.15 K (kcal/mol): -1559.425125936
Atomization free energy at 298.15 K (kcal/mol): -1440.964604425